JAZL/ChemGist-CHON huggingface dataset:
Compound: Estradiol monopalmitate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)CCCCCCCCCCCCCCC
InChIKey: XQKLZLWOOGGXMV-KWXXMMNJSA-N
Synonyms: Estradiol monopalmitate, 5776-45-4, Estradiol 17-palmitate, Estra-1,3,5(10)-triene-3,17beta-diol 17-palmitate, 1Q5Y448XT0, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, monohexadecanoate, 26854-30-8, EINECS 227-300-6, UNII-1Q5Y448XT0, [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate, SCHEMBL17419452, DTXSID00973346, ESTRADIOL 17-MONOPALMITATE, Estra-1,3,5(10)-triene-3,17-diol (17.beta.)-, 17-hexadecanoate, ESTRADIOL MONOPALMITATE [WHO-DD], NS00046730, Q24884528, 3-Hydroxyestra-1(10),2,4-trien-17beta-yl hexadecanoate, ESTRA-1,3,5(10)-TRIENE-3,17-.BETA.-DIOL 17-PALMITATE
Theoretical properties:
molecular_formula: C34H54O3
molecular_weight: 510.8 g/mol
exact_mass: 510.40729558 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 16
heavy_atom_count: 37
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol palmitate (brand name Esmopal), or estradiol monopalmitate, also known as estradiol 17β-hexadecanoate, is a naturally occurring steroidal estrogen and an estrogen ester – specifically, the C17β palmitate ester of estradiol. It occurs in the body as a very long-lasting metabolite and prohormone of estradiol. The compound has no affinity for the estrogen receptor, requiring transformation into estradiol for its estrogenic activity. In addition to its endogenous role, estradiol palmitate was formerly used as a fattening agent in chickens under the brand name Esmopal.
Compound: Durovex
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)CCc5ccc(OCCC)cc5
InChIKey: JNWIUSBBFNMZRQ-BOJCFLQHSA-N
Synonyms: Durovex, Estradiol 17-p-propoxyphenyl propionate, UNII-288OER048N, Estradiol, 17-(p-propoxyhydrocinnamate), 288OER048N, Hydrocinnamic acid, p-propoxy-, 17-ester with estradiol, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(4-propoxybenzenepropanoate), ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, 17-(4-PROPOXYBENZENEPROPANOATE), RefChem:137908, 7724-88-1, estradiol propoxyphenylpropionate, SCHEMBL26659890, DTXSID101046414, Q24884540
Theoretical properties:
molecular_formula: C30H38O4
molecular_weight: 462.6 g/mol
exact_mass: 462.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 34
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol propoxyphenylpropionate (EPPP), sold under the brand name Durovex, is an estrogen medication and estrogen ester which is no longer marketed. It is the C17β propoxyphenylpropionate (propoxyhydrocinnamate) ester of estradiol. It is a long-acting depot estrogen.
Compound: 82205-00-3
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)CCCCCCCCCCCCCCCCC
InChIKey: KIADYVOYCQRXRE-IMTRJTTHSA-N
Synonyms: 82205-00-3, Estradiol-17-stearate, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-octadecanoate, RefChem:137924, estradiol-17beta-stearate, Estradiol 17-O-Octadecanoate, [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate, 59G2KR8QBG, UNII-59G2KR8QBG, SCHEMBL7751687, DTXSID401002548, 3-Hydroxyestra-1(10),2,4-trien-17beta-yl octadecanoate, 17beta-Estra-1,3,5(10)-triene-3,17-diol 17-octadecanoate, (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) octadecanoate
Theoretical properties:
molecular_formula: C36H58O3
molecular_weight: 538.8 g/mol
exact_mass: 538.43859571 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 18
heavy_atom_count: 39
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Flying Scotsman is an express passenger train service that operates between Edinburgh and London, the capitals of Scotland and England, respectively, via the East Coast Main Line. The service began in 1862 as the Special Scotch Express until it was officially adopted in 1924. It is currently operated by London North Eastern Railway and is one of the oldest continuously operating named railway services in the world.
Compound: Estradiol 17-pivalate
SMILES: O=C(O[C@@H]1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(O)cc4)CC3)CC2)CC1)C)C(C)(C)C
InChIKey: SLOFBKMZOOTTDZ-WCZGSDDISA-N
Synonyms: Estradiol 17-pivalate, Estradiol, 17-pivalate, estradiol pivalate, UNII-I12U06L6S4, I12U06L6S4, ESTRADIOL MONOPIVALATE, DTXSID40179603, Pivalic acid, 3-hydroxyestra-1,3,5(10)-trien-17beta-yl ester, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 17-(2,2-dimethylpropanoate), PIVALIC ACID, 3-HYDROXYESTRA-1,3,5(10)-TRIEN-17.BETA.-YL ESTER, ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, 17-(2,2-DIMETHYLPROPANOATE), RefChem:137909, DTXCID60102094, 24894-50-6, SCHEMBL10327706, Q24884592, 3-Hydroxyestra-1,3,5(10)-trien-17beta-yl 2,2-dimethylpropanoate
Theoretical properties:
molecular_formula: C23H32O3
molecular_weight: 356.5 g/mol
exact_mass: 356.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol pivalate, also known as estradiol trimethyl acetate (E2-TMA) and sold under the brand name Estrotate, is an estrogen medication and an estrogen ester; specifically, a pivalic acid (trimethylacetic acid) ester of estradiol. Literature sources are conflicting as to whether the ester is located at the C3 position or at the C17β position. It was marketed as an oil solution for intramuscular injection in the 1940s and 1950s. A combination of estradiol pivalate (1 mg/mL) and progesterone (10 mg/mL) in oil solution for intramuscular injection was available in 1949. An aqueous suspension of estradiol pivalate was also developed by 1950 although whether it was ever marketed is unclear.
The duration of biological effect of estradiol pivalate in women has been studied. It has been found to stimulate the vaginal epithelium in postmenopausal women, with a minimally effective dose of 0.16 mg and a maximally effective dose of 0.5 mg, both by intramuscular injection. Its effect lasted for about 4 weeks at a dose of 0.16 mg and for more than 7 weeks at a dose of 3.3 mg.
Menotrope was an oral tablet that contained 0.33 mg estradiol pivalate, 80 mg choline bitartrate, 0.46 mg folic acid, and 1.25 μg cyanocobalamin (vitamin B12) and was used in menopausal hormone therapy.
Compound: estriol tripropionate
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC)[C@@H](C4)OC(=O)CC)(C)CC3)CC2)cc1)CC
InChIKey: ONMZMZJEZHMWQL-REUUDLSRSA-N
Synonyms: estriol tripropionate, 2236-31-9, ESTRIOL PROPIONATE, Estriol, tripropionate, S2A0P1AFQ9, Estra-1,3,5(10)-triene-3,16alpha,17beta-triol tripropionate, DTXSID4057689, ESTRIEL-DEPOT, EINECS 218-798-6, Estriol tripropionate (JAN), DTXCID5031478, ESTRIOL TRIPROPIONATE [JAN], ESTRIOL TRIPROPIONATE [WHO-DD], ESTRA-1,3,5(10)-TRIENE-3,16.ALPHA.,17.BETA.-TRIOL TRIPROPIONATE, ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, TRIPROPANOATE, (16.ALPHA.,17.BETA.)-, (1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-2-yl propanoate, (1R,2R,3aS,3bR,9bS,11aS)-11a-methyl-1,7-bis(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl propanoate, RefChem:591277, ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, TRIPROPANOATE, (16ALPHA,17BETA)-, 218-798-6, [(8R,9S,13S,14S,16R,17R)-13-methyl-3,17-di(propanoyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] propanoate, Estriol (TN), UNII-S2A0P1AFQ9, SCHEMBL5184945, CHEMBL3559901, SCHEMBL32662317, CHEBI:188607, ONMZMZJEZHMWQL-REUUDLSRSA-N, Tox21_113694, DB14641, NCGC00249918-01, CAS-2236-31-9, NS00027150, D01986, Q24884621, 16alpha,17beta-Estra-1,3,5(10)-triene-3,16,17-triyl tripropanoate
Theoretical properties:
molecular_formula: C27H36O6
molecular_weight: 456.6 g/mol
exact_mass: 456.25118886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 33
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Estriol tripropionate is a steroid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estriol tripropionate (brand name Estriel), or estriol tripropanoate, is an estrogen medication. It is an estrogen ester, specifically, an ester of estriol.
Compound: DTXSID8057697
SMILES: O=C(Oc1cc2c(C3C(C4C([C@@H](OC(=O)C)[C@@H](C4)OC(=O)C)(C)CC3)CC2)cc1)c5ccccc5
InChIKey: VQHGRIUWSVCJPX-ULPOLMMYSA-N
Synonyms: DTXSID8057697, CHEMBL3561694, DTXCID9031486, Tox21_113698, NCGC00249922-01, CAS-2508-47-6
Theoretical properties:
molecular_formula: C29H32O6
molecular_weight: 476.6 g/mol
exact_mass: 476.21988874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 35
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estriol acetate benzoate (JANTooltip Japanese Accepted Name) (brand name Holin-Depot), or oestriol diacetate benzoate (BANTooltip British Approved Name), is an estrogen medication. It is an estrogen ester, specifically, an ester of estriol.
Compound: SCHEMBL26659952
SMILES: O=C1C2(C(C3C(c4c(cc(OC5OC(C(OC(=O)C)C(C5OC(=O)C)OC(=O)C)COC(=O)C)cc4)CC3)CC2)CC1)C
InChIKey: IMZSXCARTLIDBP-UHFFFAOYSA-N
Synonyms: SCHEMBL26659952
Theoretical properties:
molecular_formula: C32H40O11
molecular_weight: 600.7 g/mol
exact_mass: 600.25706209 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 11
heavy_atom_count: 43
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: estrone acetate
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)C)cc4)CC3)CC2)CC1)C
InChIKey: KDPQTPZDVJHMET-XSYGEPLQSA-N
Synonyms: estrone acetate, 901-93-9, Hogival, Acetoxyestrone, Puboestrene, Estra-1,3,5(10)-trien-17-one, 3-(acetyloxy)-, 4L6USG266B, DTXSID801009160, [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate, ((8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-yl) acetate, RefChem:137955, DTXCID501528246, 3-acetoxy-17-oxo-1,3,5(10)-estratriene, 635-858-0, Estrone 3-acetate, Oestrone-3-acetate, 3-Acetoxyestrone, ESTRONEACETATE, Estriol EP Impurity K, (8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl acetate, CHEMBL1627997, MFCD00056411, UNII-4L6USG266B, 3-Acetoxyestrone R, ACETYLESTRONE, 3-ACETYLESTRONE, 3-O-ACETYLESTRONE, 17-oxoestra-1,3,5(10)-trien-3-yl acetate, ESTRONE ACETATE [MI], SCHEMBL603954, orb3028520, ESTRONE ACETATE [WHO-DD], BDBM50370422, AKOS024374937, SS-4431, HY-111182, ST51014999, 3-Acetoxy-17-oxo-estra-1,3,5(10)-triene, 3-Hydroxyestra-1,3,5(10)-17-one acetate, 1,3,5[10]-Estratrien-3-ol-17-one acetate, 17-Oxo-1,3,5(10)-estratrien-3-yl acetate, 3Beta-acetoxyestra-1,3,5(10)-trien-17-one, H64615, 17-Oxoestra-1(10),2,4-trien-3-yl acetate #, Q27259970, (1S,11S,15S,10R)-15-methyl-14-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-2, 4,6-trien-5-yl acetate, 3-Acetoxyestra-1,3,5(10),15-tetraen-17-one, Estrone 3-acetate, 3-Acetoxyestrone, Puboestrene, Estrone, acetate (6CI,7CI,8CI), Hogival, Oestrone-3-acetate, Estrone 3-O-acetate, 3-Acetylestrone, Acetylestrone,3-(Acetyloxy)-estra-1,3,5(10)-trien-17-one, 3-Acetoxy-17-oxo-1,3,5(10)-estratriene, 3-Acetoxyestra-1,3,5(10)-trien-17-one, 3-O-Acetylestrone
Theoretical properties:
molecular_formula: C20H24O3
molecular_weight: 312.4 g/mol
exact_mass: 312.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estrone acetate (brand name Hovigal) is a semisynthetic, steroidal estrogen. It is an estrogen ester, specifically, an ester of estrone.
SMILES: O=C(Oc1ccc(/C(=C(/c2ccc(OC(=O)CC)cc2)\CC)/CC)cc1)CC
InChIKey: VZMLEMYJUIIHNF-QURGRASLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: DIETHYLSTILBESTROL DIPROPIONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
Compound: 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES: Oc1cc2c(C3C(C4C(C(O)C(C4)O)(C)CC3)CC2)cc1
InChIKey: PROQIPRRNZUXQM-UHFFFAOYSA-N
Synonyms: 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol, DTXSID10902203, 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthrene-3,16,17-triol, RefChem:1057482, DTXCID50209142, 11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol, 16a-Hydroxyestradiol, SMR000857236, Estriol-2,3,4-13C3, Estra-1(10),2,4-triene-3,16,17-triol, NCIOpen2_004748, Oprea1_027407, MLS001333115, MLS001333116, CHEMBL283081, orb1308140, orb3025578, SCHEMBL3426530, Estra-1,3,5(10)-triene-3,16,17-triol, (16.beta.,17.beta.)-, SCHEMBL29478426, CHEBI:125457, HMS2230P05, HMS5081M07, ALBB-023672, DCA86632, FAC63956, FCA72798, 16-Epiestriol, >=93% (HPLC), BBL028859, STL146317, AKOS005720798, AC-1260, EBC-615815, 16?-Hydroxy-17?-estradiol-2,4-d2, AS-13034, 1,3,5(10)-Estratriene-3,16beta,17beta-triol, 3,16a,17ss-Trihydroxy-1,3,5(10)-estratriene, Q27216076
Theoretical properties:
molecular_formula: C18H24O3
molecular_weight: 288.4 g/mol
exact_mass: 288.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is a steroid. It has a role as an estrogen.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estriol (E3), sold under the brand name Ovestin among others, is an estrogen medication and naturally occurring steroid hormone which is used in menopausal hormone therapy. It is also used in veterinary medicine as Incurin to treat urinary incontinence due to estrogen deficiency in dogs. The medication is taken by mouth in the form of tablets, as a cream that is applied to the skin, as a cream or pessary that is applied in the vagina, and by injection into muscle.
Estriol is well-tolerated and produces relatively few adverse effects. Side effects may include breast tenderness, vaginal discomfort and discharge, and endometrial hyperplasia. Estriol is a naturally occurring and bioidentical estrogen, or an agonist of the estrogen receptor, the biological target of estrogens like endogenous estradiol. It is an atypical and relatively weak estrogen, with much lower potency than estradiol. When present continuously at adequate concentrations however, estriol produces full estrogenic effects similarly to estradiol.
Estriol was first discovered in 1930, and was introduced for medical use shortly thereafter. Estriol esters such as estriol succinate are also used. Although it is less commonly employed than other estrogens like estradiol and conjugated estrogens, estriol is widely available for medical use in Europe and elsewhere throughout the world.
Compound: 3-hydroxyestra-1,3,5(10)-trien-17-yl 3-phenylpropanoate
SMILES: O=C(OC1C2(C(C3C(c4c(cc(O)cc4)CC3)CC2)CC1)C)CCc5ccccc5
InChIKey: LQWSQQKTZLDGME-UHFFFAOYSA-N
Synonyms: 3-hydroxyestra-1,3,5(10)-trien-17-yl 3-phenylpropanoate, AKOS024419503, PD161133, Estradiol-17-phenylpropionate, NSC26645, CID68577, EINECS 247-690-1, NSC 26645, NCI60_002142, C14645, 26443-03-8, Estra-1,3,5(10)-triene-3,17beta-diol 17-benzenepropionate, Estra-1,3,5(10)-triene-3,17beta-diol 17-(benzenepropionate)
Theoretical properties:
molecular_formula: C27H32O3
molecular_weight: 404.5 g/mol
exact_mass: 404.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: .alpha.-Hydroequiline
SMILES: Oc1cc2c(C3C(C4C(C(O)CC4)(C)CC3)=CC2)cc1
InChIKey: NLLMJANWPUQQTA-UHFFFAOYSA-N
Synonyms: .alpha.-Hydroequiline, Dihydroequilin, 17 .alpha.-Dihydroequilin, SCHEMBL666926, SCHEMBL29442900, NLLMJANWPUQQTA-UHFFFAOYSA-N, NSC12170, MFCD00198979, 13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol, Estra-1(10),2,4,7-tetraene-3,17-diol #, 17BETA-DIHYDROEQUILIN-16,16,17-D3;(17b)-Estra-1,3,5(10)-7-tetraene-3,17-diol-d3;17b-Dihydroequilin-16,16,17-d3;17|A-Dihydroequilin-16,16,17-D3;(17)-Estra-1,3,5(10)-7-tetraene-3,17-diol-d3
Theoretical properties:
molecular_formula: C18H22O2
molecular_weight: 270.4 g/mol
exact_mass: 270.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O(c1ccc(/C(=C(/c2ccc(OC)cc2)\CC)/CC)cc1)C
InChIKey: VQOAQMIKPYNCMV-FMQUCBEESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 16B-HYDROXYESTRONE DIACETATE
SMILES: O=C1C2(C(C3C(c4c(cc(OC(=O)C)cc4)CC3)CC2)CC1OC(=O)C)C
InChIKey: QZQSENRWYLQIPC-UHFFFAOYSA-N
Synonyms: 16B-HYDROXYESTRONE DIACETATE, SCHEMBL351005, DTXSID80871836, 1247-70-7, 17-Oxoestra-1,3,5(10)-triene-3,16-diyl diacetate
Theoretical properties:
molecular_formula: C22H26O5
molecular_weight: 370.4 g/mol
exact_mass: 370.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 69.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID30864112
SMILES: O=C(Oc1cc2c(C3C(C4C(C(OC(=O)CCCCCC)CC4)(C)CC3)CC2)cc1)CCCCCC
InChIKey: OVAHZPTYWMWNKO-UHFFFAOYSA-N
Synonyms: DTXSID30864112, Estra-1(10),2,4-triene-3,17-diyl diheptanoate
Theoretical properties:
molecular_formula: C32H48O4
molecular_weight: 496.7 g/mol
exact_mass: 496.35526001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 14
heavy_atom_count: 36
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Gestonorone
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(C(=O)C)CC4)(C)CC3)CC2)CC1
InChIKey: GTFUITFQDGVJSK-XGXHKTLJSA-N
Synonyms: Gestonorone, 2137-18-0, Gestronol, H4G605B7VP, 19-Norpregn-4-ene-3,20-dione, 17-hydroxy-, DTXSID50175631, RefChem:143062, DTXCID6098122, (1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-15-methyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-5-one, 218-378-2, 17a-Hydroxy-19-norprogesterone, (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one, 17-Hydroxy-19-norpregn-4-ene-3,20-dione, 17alpha-Hydroxy-19-norprogesterone, MFCD03695613, Gestronol; TX 045, Gestonoron, 16895-64-0, 17a-Hydroxy-19-norpregn-4-ene-3,20-dione, Gestonorone [INN:BAN], UNII-H4G605B7VP, GESTONORONE [WHO-DD], SCHEMBL141624, orb1697108, CHEMBL3707212, CHEBI:135991, GTFUITFQDGVJSK-XGXHKTLJSA-N, GLXC-08149, EINECS 218-378-2, TX 045, AKOS015896530, DB13230, FG39643, NCGC00510144-01, NS00011523, EC 218-378-2, 17alpha-Hydroxy-19-norpregn-4-ene-3,20-dione, Q5553699
Theoretical properties:
molecular_formula: C20H28O3
molecular_weight: 316.4 g/mol
exact_mass: 316.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gestonorone is a corticosteroid hormone.
chembl: GESTONORONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Gestonorone caproate, also known as gestronol hexanoate or norhydroxyprogesterone caproate and sold under the brand names Depostat and Primostat, is a progestin medication which is used in the treatment of enlarged prostate and cancer of the endometrium. It is given by injection into muscle typically once a week.
Side effects of gestonorone caproate include worsened glucose tolerance, decreased libido in men, and injection site reactions. Gestonorone caproate is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has no other important hormonal activity.
Gestonorone caproate was discovered in 1960 and was introduced for medical use by 1973. It has been used widely throughout Europe, including in the United Kingdom, and has also been marketed in certain other countries such as Japan, China, and Mexico. However, it has since mostly been discontinued, and it remains available today only in a handful of countries, including the Czech Republic, Japan, Mexico, and Russia.
Compound: SCHEMBL2246272
SMILES: O=C(Oc1ccc(C(C(c2ccc(OC(=O)C)cc2)CC)CC)cc1)C
InChIKey: GWEREDCWIUZACS-UHFFFAOYSA-N
Synonyms: SCHEMBL2246272, GWEREDCWIUZACS-UHFFFAOYSA-N, ((1,2-Diethylethylene)bis(p-phenylene))diacetate, 4-(2-[4-(Acetyloxy)phenyl]-1-ethylbutyl)phenyl acetate #
Theoretical properties:
molecular_formula: C22H26O4
molecular_weight: 354.4 g/mol
exact_mass: 354.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: