JAZL/ChemGist-CHON huggingface dataset:
Compound: Amebucort
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC(=O)CCC)(C(=O)COC(=O)C)CC[C@H]4[C@@H]3C[C@@H]2C)C)(C)CC1
InChIKey: QRRVOCXLQYLNEC-PPJDWOAVSA-N
Synonyms: Amebucort, 83625-35-8, Amebucort [INN], UNII-7YRF8G0G0F, 7YRF8G0G0F, [(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate, 11 Beta,17,21-Trihydroxy-6 alpha-methylpregn-4-ene-3,20-dione 21-acetate 17-butyrate, 11beta,17,21-Trihydroxy-6alpha-methylpregn-4-ene-3,20-dione 21-acetate 17-butyrate, SCHEMBL142490, orb1707671, CHEMBL2104661, DTXSID60232466, HY-U00298, MFCD00868781, AKOS040741099, CS-7267, DA-50386, MS-29084, NS00124769, G12780, Q27269033, 21-(Acetyloxy)-11beta-hydroxy-6alpha-methyl-3,20-dioxopregn-4-en-17-yl butanoate, [(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Theoretical properties:
molecular_formula: C28H40O7
molecular_weight: 488.6 g/mol
exact_mass: 488.27740361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 35
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMEBUCORT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amebucort (developmental code name ZK-90999) is a synthetic glucocorticoid corticosteroid which was never marketed.
Compound: Deprodone
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)C)CC[C@H]4[C@@H]3CC2)C)(C)C=C1
InChIKey: KQZSMOGWYFPKCH-UJPCIWJBSA-N
Synonyms: Deprodone, 20423-99-8, Deprodona, Deprodonum, Deprodone [INN:BAN], Deprodonum [INN-Latin], Deprodona [INN-Spanish], UNII-Z380L7N00P, DESOLONE, Z380L7N00P, DEPRODONE [INN], EINECS 243-809-6, DEPRODONE [MART.], 11beta,17-Dihydroxypregna-1,4-diene-3,20-dione, DEPRODONE [WHO-DD], Deprodonum (INN-Latin), Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-, (11.beta.)-, Deprodona (INN-Spanish), DEPRODONE (MART.), PREDNISOLONE ACETATE IMPURITY D [EP IMPURITY], 11.BETA.,17-DIHYDROXYPREGNA-1,4-DIENE3,20-DIONE, 11.BETA.,17-DIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE, PREDNISOLONE ACETATE IMPURITY D (EP IMPURITY), RefChem:132031, 11BETA,17-DIHYDROXYPREGNA-1,4-DIENE3,20-DIONE, PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-, (11BETA)-, 243-809-6, 21-Deoxyprednisolone, (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one, 21-Desoxyprednisolone, Prednisolone Acetate EP Impurity D, SCHEMBL121194, orb3025707, orb3028839, CHEMBL2105540, 21-Deoxyprednisolone (Deprodone), KQZSMOGWYFPKCH-UJPCIWJBSA-N, DTXSID101043210, MSK165287, AKOS025402047, AC-3526, FD36797, MSK165287-100A, NS00050943, Deprodone Solution in Acetonitrile, 100ug/mL, Prednisolone Acetate EP Impurity D; Deprodone, 11b,17-Dihydroxy-pregna-1,4-diene-3,20-dione, Q27294935, (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C21H28O4
molecular_weight: 344.4 g/mol
exact_mass: 344.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DEPRODONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Deprodone, also known as desolone, is a synthetic glucocorticoid corticosteroid.
Compound: Etiprednol
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)OCC)CC[C@H]4[C@@H]3CC2)C)(C)C=C1
InChIKey: JTXYEERBIZXLJC-DCJXKKNWSA-N
Synonyms: Etiprednol, 182069-13-2, UNII-08052A2L6I, 08052A2L6I, DTXSID30171237, Androsta-1,4-diene-17-carboxylic acid, 11,17-dihydroxy-3-oxo-, ethyl ester, (11beta,17alpha)-, ANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID, 11,17-DIHYDROXY-3-OXO-, ETHYL ESTER, (11.BETA.,17.ALPHA.)-, RefChem:139253, DTXCID4093728, SCHEMBL1685716, Q27236333, Ethyl 11beta,17alpha-dihydroxy-3-oxoandrosta-1,4-diene-17beta-carboxylate
Theoretical properties:
molecular_formula: C22H30O5
molecular_weight: 374.5 g/mol
exact_mass: 374.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Etiprednol is a synthetic glucocorticoid corticosteroid.
Compound: Mazipredone
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)CN5CCN(C)CC5)CC[C@H]4[C@@H]3CC2)C)(C)C=C1
InChIKey: CZBOZZDZNVIXFC-VRRJBYJJSA-N
Synonyms: Mazipredone, Mazipredona, 13085-08-0, Mazipredonum, QN0W2YSW63, DTXSID30926941, 11beta,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione, RefChem:156029, DTXCID001355747, Mazipredone [INN], (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one, Mazipredone (INN), UNII-QN0W2YSW63, Mazipredone (free base), MAZIPREDONE [MI], MAZIPREDONE [MART.], SCHEMBL25720, MAZIPREDONE [WHO-DD], orb1696181, CHEMBL2106858, CHEBI:135721, AKOS025290378, CS-0090687, NS00120900, D08158, Q1175198, 11.BETA.,17-DIHYDROXY-21-(4-METHYL-1-PIPERAZINYL)PREGNA-1,4-DIENE-3,20-DIONE, 11beta,17-dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4- diene-3,20-dione, 11beta,17-Dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione., 11beta,17-Dihydroxy-21-(4-methylpiperazin-1-yl)pregna-1,4-diene-3,20-dione
Theoretical properties:
molecular_formula: C26H38N2O4
molecular_weight: 442.6 g/mol
exact_mass: 442.28315770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 81.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mazipredone is a corticosteroid hormone.
chembl: MAZIPREDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mazipredone (brand name Depersolon), also known as depersolone, is a synthetic glucocorticoid corticosteroid which is or has been marketed in the Czech Republic and Hungary.
Compound: Prednisolamate
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)COC(=O)CN(CC)CC)CC[C@H]4[C@@H]3CC2)C)(C)C=C1
InChIKey: ILZSJEITWDWIRX-FOMYWIRZSA-N
Synonyms: Prednisolamate, Prednisolamato, Prednisolone 21-diethylaminoacetate, Prednisolamatum, Prednisolamate [INN:BAN], UNII-W262JY01SG, Prednisolamatum [INN-Latin], Prednisolamato [INN-Spanish], W262JY01SG, EINECS 227-064-4, PREDNISOLAMATE [INN], PREDNISOLAMATE [WHO-DD], PREDNISOLONE 21-N,N-DIETHYLGLYCINATE, PREDNISOLONE 21-DIETHYLAMINOACETATE [MI], Prednisolamatum (INN-Latin), Prednisolamato (INN-Spanish), 11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-(N,N-DIETHYLGLYCINE) ESTER, 11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-N,N-DIETHYLGLYCINE ESTER, 11.BETA.,17.ALPHA.,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-DIETHYLAMINOACETATE, 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-N,N-diethylglycine ester, N,N-DIETHYLGLYCINE (11.BETA.)-11,17-DIHYDROXY-3,20-DIOXOPREGNA-1,4-DIEN-21-YL ESTER, RefChem:175799, N,N-Diethylglycine (11beta)-11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl Ester, 11BETA,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-(N,N-DIETHYLGLYCINE) ESTER, 11BETA,17ALPHA,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-DIETHYLAMINOACETATE, 227-064-4, 5626-34-6, [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-(diethylamino)acetate, SCHEMBL141120, CHEMBL2106961, CHEBI:135763, ILZSJEITWDWIRX-FOMYWIRZSA-N, DTXSID701024014, NS00044504, Q27292211
Theoretical properties:
molecular_formula: C27H39NO6
molecular_weight: 473.6 g/mol
exact_mass: 473.27773796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 34
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prednisolamate is a corticosteroid hormone.
chembl: PREDNISOLAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prednisolamate, also known as prednisolone 21-diethylaminoacetate, is a synthetic corticosteroid. It is or was a component of Etaproctene, which contains lidocaine, prednisolamate hydrochloride, and tetryzoline.
Compound: Resocortol
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](O)(C(=O)CC)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: HERCGHIBUWWDIX-CWNVBEKCSA-N
Synonyms: Resocortol, 76675-97-3, Resocortol [INN], UNII-7351V823E2, 7351V823E2, Resocortol (INN), (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 11ss,17a-Dihydroxy-17-propionyl-androst-4-en-3-one; (11ss,17a)-11,17-Dihydroxy-17-(1-oxopropyl)androst-4-en-3-one, orb2815327, SCHEMBL1817395, DTXSID801166897, D08476, Q27266134, (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-Dihydroxy-9a,11a-dimethyl-1-propanoyl-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one
Theoretical properties:
molecular_formula: C22H32O4
molecular_weight: 360.5 g/mol
exact_mass: 360.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Resocortol is a synthetic glucocorticoid corticosteroid which was never marketed.
Compound: 2036-77-3
SMILES: O=C1C=C2[C@]([C@H]3C(=O)C[C@@]4([C@@](O)(C(=O)CO)[C@@H](C[C@H]4[C@@H]3CC2)C)C)(C)C=C1
InChIKey: PIDANAQULIKBQS-VUOZLLHNSA-N
Synonyms: 2036-77-3, NJ0LL8HN9X, 16alpha-Methylprednisone, 17,21-Dihydroxy-16alpha-methylpregna-1,4-diene-3,11,20-trione, (16alpha)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione, Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16alpha)-, RefChem:1049355, Dexamethasone EP Impurity J, 16alpha-Methyl-11-oxo Prednisolone, UNII-NJ0LL8HN9X, 16alpha-Methylprednisone [USP], (8S,9S,10R,13S,14S,16R,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione, 16?-Methyl-11-oxo Prednisolone, Dexamethasone Impurity J, 16|A-Methyl-11-oxo Prednisolone, SCHEMBL11846862, DTXSID60738059, 16.ALPHA.-METHYLPREDNISONE, 16alpha-Methyl-11-oxoprednisolone, (8S,9S,10R,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione, CS-0166358, 16.ALPHA.-METHYLPREDNISONE [USP IMPURITY], 17,21-DIHYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE, (16.ALPHA.)-17,21-DIHYDROXY-16-METHYLPREGNA-1,4-DIENE-3,11,20-TRIONE, PREGNA-1,4-DIENE-3,11,20-TRIONE, 17,21-DIHYDROXY-16-METHYL-, (16.ALPHA.)-, (8S,9S,10R,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(6H)-dione? (Dexamethasone Impurity, Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16)-, Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl- (6CI,7CI,8CI), 17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione, Dexamethasone Imp. J (EP), (16)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione, Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16a)-; Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16a-methyl- (6CI,7CI,8CI); (16a)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione; 17,21-Dihydroxy-16a-methylpregna-1,4-diene-3,11,20-trione; Dexamethasone Imp. J (EP)
Theoretical properties:
molecular_formula: C22H28O5
molecular_weight: 372.5 g/mol
exact_mass: 372.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 91.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 16α-Methyl-11-oxoprednisolone, also known as dexamethasone impurity J, is a synthetic glucocorticoid corticosteroid which was reported in 1979 and was never marketed.
Compound: Isoprednidene
SMILES: O=C1C=C2C=C[C@H]3[C@H]4[C@]([C@@](O)(C(=O)CO)C(C4)=C)(C)C[C@@H]([C@@H]3[C@@]2(C)CC1)O
InChIKey: MAAGHJOYEMWLNT-CWNVBEKCSA-N
Synonyms: Isoprednidene, Isoprednideno, 17332-61-5, Isoprednidenum, Isoprednidene [INN:BAN], Isoprednidenum [INN-Latin], UNII-4G6A72XC0I, Isoprednideno [INN-Spanish], 4G6A72XC0I, ISOPREDNIDENE [INN], 11beta,17,21-Trihydroxy-16-methylenepregna-4,6-diene-3,20-dione, Isoprednidenum (INN-Latin), Isoprednideno (INN-Spanish), 11.BETA.,17,21-TRIHYDROXY-16-METHYLENEPREGNA-4,6-DIENE-3,20-DIONE, RefChem:149779, (17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one, Stc 407, SCHEMBL142489, orb2815639, CHEMBL2107195, DTXSID901043171, 6-Dehydro-16-methylene hydrocortisone, (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one, Q27259552
Theoretical properties:
molecular_formula: C22H28O5
molecular_weight: 372.5 g/mol
exact_mass: 372.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ISOPREDNIDENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isoprednidene (developmental code name StC 407) is a synthetic glucocorticoid corticosteroid which was never marketed.
Compound: Dexbudesonide
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@]5(O[C@H](CCC)O[C@@H]5C[C@H]4[C@@H]3CC2)C(=O)CO)C)(C)C=C1
InChIKey: VOVIALXJUBGFJZ-VXKMTNQYSA-N
Synonyms: Dexbudesonide, 51372-29-3, R-Budesonide, Dexbudesonide [INN], dexbudesonida, UNII-2HI1006KPH, 2HI1006KPH, EINECS 257-161-7, DEXBUDESONIDE [WHO-DD], DTXSID401017799, (R)-11.BETA.,16.ALPHA.,17,21-TETRAHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 16,17-ACETAL WITH BUTYRALDEHYDE, (R)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione 16,17-acetal with butyraldehyde, PREGNA-1,4-DIENE-3,20-DIONE, 16,17-BUTYLIDENEBIS(OXY)-11,21-DIHYDROXY-, (11.BETA.16.ALPHA.(R)), dexbudesonidum, RefChem:132381, DTXCID80202, 257-161-7, PREGNA-1,4-DIENE-3,20-DIONE, 16,17-BUTYLIDENEBIS(OXY)-11,21-DIHYDROXY-, (11BETA16ALPHA(R)), (22R)-Budesonide, (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one, Budesonide-22R, (1~{s},2~{s},4~{r},6~{r},8~{s},9~{s},11~{s},12~{s},13~{r})-9,13-Dimethyl-11-Oxidanyl-8-(2-Oxidanylethanoyl)-6-Propyl-5,7-Dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-Dien-16-One, BUDESONIDE (11beta,16alpha(R)), SCHEMBL4095, orb1183199, CHEMBL2110662, CHEBI:181323, EBC-98092, MSK000561, AKOS025311202, CCG-269012, MSK000561-100M, NCGC00249124-01, NCGC00249124-02, CS-0103071, NS00098783, S1286, H55574, AB01274756-01, AB01274756_02, (22R)-Budesonide Solution in Methanol, 100ug/mL, BRD-K90758956-001-02-9, Q27254753, 16alpha(R),17-(Butylidenebis(oxy))-11beta,21-dihydroxypregna-1,4-diene-3,20-dione, (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one, (4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-5-Hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, (4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-8-propyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, (6aR,6bS,7S,8aS,8bS,10R,11aR,12aS,12bS)-7-hydroxy-8b-(2-hydroxyacetyl)-6a,8a-dimethyl-10-propyl-6a,6b,7,8,8a,8b,11a,12,12a,12b-decahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4(2H)-one, 8W5
Theoretical properties:
molecular_formula: C25H34O6
molecular_weight: 430.5 g/mol
exact_mass: 430.23553880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dexbudesonide is a 21-hydroxy steroid.
chembl: DEXBUDESONIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dexbudesonide is a synthetic glucocorticoid corticosteroid which was never marketed. It is the 22R-epimer of budesonide.
Compound: Domoprednate
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC(=O)CCC)(C(=O)C)CCC[C@H]4[C@@H]3CC2)C)(C)C=C1
InChIKey: IYBYNRHXGXDDDS-VRRJBYJJSA-N
Synonyms: Domoprednate, 66877-67-6, Domoprednatum, Domoprednato, 910G0QIM2M, RO 12-7024, RefChem:905707, (1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate, 266-506-0, Domoprednate [INN], [(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl] butanoate, Ddomoprednato, Dromoprednate, 11beta,17a-Dihydroxy-D-homopregna-1,4-diene-3,20-dione 17a-butyrate, Domoprednatum [INN-Latin], UNII-910G0QIM2M, Ddomoprednato [INN-Spanish], DTXSID801024405, EINECS 266-506-0, DOMOPREDNATE [MART.], SCHEMBL144482, orb1986100, CHEMBL2106538, AKOS040751631, Ro-12-7024, NS00122418, Q27271358, 11.BETA.,17A-DIHYDROXY-D-HOMOPREGNA-1,4-DIENE-3,20-DIONE 17A-BUTYRATE
Theoretical properties:
molecular_formula: C26H36O5
molecular_weight: 428.6 g/mol
exact_mass: 428.25627424 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DOMOPREDNATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Domoprednate (brand name Stermonid; developmental code name Ro 12-7024) is a synthetic glucocorticoid corticosteroid which was developed in the late 1970s and 1980s.
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@]5(OC(O[C@@]4([C@@H]3CC2)CC5)/C=C/C)C(=O)COC(=O)c6cnccc6)C)(C)CC1
InChIKey: NAXHODQTSUXYNT-VOHINOEZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NICOCORTONIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 18118-80-4
SMILES: O=C1C2C(=O)C=C[C@@]2([C@H]3[C@@H](O)C[C@]4([C@H]([C@@H]3CC1)CC[C@]4(O)C(=O)OC)C)C
InChIKey: KRYLHOFPHHPHIN-GJUVZVFTSA-N
Synonyms: 18118-80-4, Oxisopredum, UNII-0C39YBM73T, DTXSID001043186, 11beta,17,21-Trihydroxy-B-homo-A-nor-1-pregnen-3,6,10-trion, 11beta,17,21-Trihydroxy-B-homo-A-norpregn-1-ene-3,6,20-trione, B-homo-A-norpregn-1-ene-3,6,20-trione, 11beta,17,21-trihydroxy-
Theoretical properties:
molecular_formula: C21H28O6
molecular_weight: 376.4 g/mol
exact_mass: 376.18858861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oxisopred is a synthetic glucocorticoid corticosteroid which was never marketed.
Compound: SCHEMBL3673632
SMILES: O=C1C2=C3C([C@@]4([C@H](C[C@@H](O)CC4)CC3)C)CC[C@]2(C)[C@H](C1)C(CCCC(C)C)C
InChIKey: LINVVMHRTUSXHL-NDNSGUFDSA-N
Synonyms: SCHEMBL3673632, NS00123155
Theoretical properties:
molecular_formula: C27H44O2
molecular_weight: 400.6 g/mol
exact_mass: 400.334130642 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 3β-hydroxysteroid consisting of 3β-hydroxy-5α-cholest-8(14)-ene having an additional oxo group at the 15-position.
Compound: Benzodrocortisone
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC(=O)c5ccccc5)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: LPEYMYDYPGRLBU-YGZHYJPASA-N
Synonyms: Benzodrocortisone, 28956-89-0, BCV386QGUZ, [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate, 11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 17-benzoate, EINECS 249-328-8, UNII-BCV386QGUZ, hydrocortisone 17-benzoate, BENZODROCORTISONE [INN], GTPL9731, orb1698172, CHEMBL6029929, SCHEMBL14935737, DTXSID10951574, BDBM323671, AKOS040750759, compound 1 [WO2013071010], US10188667, Example 00012, US10188667, Example 00028, (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate, NS00051162, 11beta,21-Dihydroxy-3,20-dioxopregn-4-en-17-yl benzoate, PREGN-4-ENE-3,20-DIONE, 17-(BENZOYLOXY)-11,21-DIHYDROXY-, (11.BETA.)-, [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate, CORTISOL, 17-BENZOATE(11.BETA.)-17-(BENZOYLOXY)-11,21-DIHYDROXYPREGN-4-ENE-3,20-DIONE
Theoretical properties:
molecular_formula: C28H34O6
molecular_weight: 466.6 g/mol
exact_mass: 466.23553880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 34
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzodrocortisone, also known as hydrocortisone 17-benzoate, is a synthetic glucocorticoid corticosteroid which was assigned an INNTooltip International Nonproprietary Name in 2016, and has yet to be marketed.