JAZL/ChemGist-CHON huggingface dataset:
Compound: 923-37-5
SMILES: O=C(NC(C(=O)O)CC(=O)O)N
InChIKey: HLKXYZVTANABHZ-UHFFFAOYSA-N
Synonyms: 923-37-5, Ureidosuccinic acid, DL-Aspartic acid, N-(aminocarbonyl)-, O3Y2KY16L1, NSC-120033, N-CARBAMOYLASPARTIC ACID, DL-, RefChem:933849, 213-096-6, 2-Ureidosuccinic acid, N-Carbamoyl-DL-aspartic acid, N-(Aminocarbonyl)aspartic acid, 2-(carbamoylamino)butanedioic acid, N-(Aminocarbonyl)-DL-aspartic acid, MFCD00042822, Aspartic acid, N-(aminocarbonyl)-, N-CARBAMYL-DL-ASPARTIC ACID, NSC14983, Carbamyl-dl-aspartic acid, N-?Carbamoyl-?DL-?aspartic acid, 2-(aminocarbonylamino)butanedioic acid, Carbamoyl-DL-aspartic acid, carbamoyl-aspartate, carbamyul-aspartate, carbamyl-L-aspartate, carbamyul-L-aspartate, UNII-O3Y2KY16L1, EINECS 213-096-6, carbamoyl-L-aspartate, NSC 120033, 2-isoureidosuccinic acid, Ureidosuccinic Acid; USA, N-arbamoyl-L-spartic acid, bmse000453, DL-N-carbamoylaspartic acid, SCHEMBL163119, orb1301923, CHEMBL1161506, MSK2590, N-(Aminocarbonyl)aspartic acid #, DTXSID701030182, DL-2-UREIDOBUTANEDIOIC ACID, ALBB-025328, BBL003547, EBC-47453, NSC120033, SBB037927, STK803147, AKOS003271980, AKOS016844368, AS-57486, FA132916, NCI60_001036, ST085490, SY048745, HY-128425, CS-0099507, NS00085325, S6259, Ureidosuccinic acid, 98.0-102.0% (T), 2-((hydroxy(imino)methyl)amino)succinic acid, EN300-30856, D89188, Q2823324, Carbamoyl-Asp-OH.magnesium salt/Carbamoyl-Asp-OH.dipotassium salt(1:1)
Theoretical properties:
molecular_formula: C5H8N2O5
molecular_weight: 176.13 g/mol
exact_mass: 176.04332136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-carbamoylaspartic acid is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a N-carbamoyl-amino acid, an aspartic acid derivative and a C4-dicarboxylic acid. It is a conjugate acid of a N-carbamoylaspartate(2-).
chebi: An <em>N</em>-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: In the 2022 Croydon London Borough Council election, on 5 May 2022, all 70 members of Croydon London Borough Council, and the Mayor of Croydon, were up for election. The elections took place alongside the local elections in the other London boroughs and elections to local authorities across the United Kingdom. Jason Perry of the Conservative Party narrowly won the mayoral election.
In the previous election in 2018, the Labour Party had maintained its control of the council, winning 41 out of the 70 seats with the Conservative Party forming the council opposition with the remaining 29 seats.
Compound: 155-54-4
SMILES: O=C1NC(=O)CC(N1)C(=O)O
InChIKey: UFIVEPVSAGBUSI-UHFFFAOYSA-N
Synonyms: 155-54-4, Dihydroorotic acid, 4,5-dihydroorotic acid, CHEBI:30865, DTXSID40861839, RefChem:789380, (+-)-Dihydroorotic acid, DTXCID40810706, hydroorotic acid, 2,6-dioxohexahydropyrimidine-4-carboxylic acid, DL-Dihydroorotic acid, 2,6-dioxo-1,3-diazinane-4-carboxylic acid, 5,6-dihydroorotate, 6202-10-4, 39LRK7UX5B, 4-pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, DL-Dihydoorotic Acid, 4,5-dihydroorotate, Orotic acid, 4,5-dihydro-, UNII-39LRK7UX5B, L-hydroorotate, R,S-Hydroorotate, DL-hydroorotic acid, DL-dihydroortotic acid, (S)-2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid, 5,6-dihydro-orotic acid, 2,6-dioxo-hexahydro-pyrimidine-4-carboxylic acid, CHEMBL75782, HYDROOROTIC ACID [MI], HYDROOROTIC ACID, DL-, SCHEMBL121953, orb1696975, 5,6-DIHYDROOROTIC ACID, UFIVEPVSAGBUSI-UHFFFAOYSA-N, (+/-)-DIHYDROOROTIC ACID, DL-4,5-DIHYDROOROTIC ACID, 6-HYDROURACILCARBOXYLIC ACID, AAA15554, HYDROOROTIC ACID, (+/-)-, AKOS006228089, HYDROOROTIC ACID DL-FORM [MI], SB45071, SB56808, AS-18439, DB-064092, 5,6-DIHYDROURACIL-6-CARBOXYLIC ACID, CS-0046700, NS00096393, ST50411173, 2,6-dioxo-hexahydro-pyrimidine-4-carboxylate, D72863, EN300-297330, (+)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylate, (R)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylate, (S)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylate, F613922, EBA89F91-9BA4-4F53-A555-AACB4A7DF0FA, Q2823223, (+)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylic acid, (R)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylic acid, (S)-2,6-dioxo-hexahydro-pyrimidine-4-carboxylic acid, 2,6-dioxo-1,3,4,5-tetrahydropyrimidine-4-carboxylic acid
Theoretical properties:
molecular_formula: C5H6N2O4
molecular_weight: 158.11 g/mol
exact_mass: 158.03275668 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 95.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydroorotic acid is a pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of Nalpha-carbethoxyasparagine. It is a monocarboxylic acid, a pyrimidinemonocarboxylic acid, a secondary amide and a N-acylurea. It is functionally related to an orotic acid. It is a conjugate acid of a dihydroorotate.
chebi: A pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of <em>N</em><small><sup>α</small></sup>-carbethoxyasparagine.
chembl: DIHYDROOROTATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The RCH 155 (Remote Controlled Howitzer 155 mm) is a wheeled self-propelled howitzer developed by Krauss-Maffei Wegmann (now KNDS Deutschland).
The RCH 155 Module takes the firepower and the range of the PzH 2000 by using its gun (155 mm L/52), and combines it with an automated and remotely controlled gun module.
The intention of Krauss-Maffei Wegmann with this system was to create the ideal combination of artillery automation and protected wheeled mobility.
Compound: 172518-52-4
SMILES: O1c2c(OC)cc(CC(NC)C)cc2OC1
InChIKey: XEULPLUJSUSGMX-UHFFFAOYSA-N
Synonyms: 172518-52-4, DTXSID701027670, 7-Methoxy-N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine, RefChem:1074477, DTXCID301513251, 5-Meo-mdma, MMDMA, GR5ZT8ZV9F, UNII-GR5ZT8ZV9F, 5-methoxy-3,4-methylenedioxymethamphetamine, (2-RS)-6-Methoxy-7,8-methylenedioxy-propan-2-(N-methylamine), MMDMA (hydrochloride), 3-Methoxy-4,5-methylenedioxy-N-methylamphetamine, SCHEMBL2350405, SCHEMBL29827277, XEULPLUJSUSGMX-UHFFFAOYSA-N, NS00018386, Methamphetamine, 3,4-methylenedioxy-5-methoxy, N-[2-(7-Methoxy-1,3-benzodioxol-5-yl)-1-methylethyl]-N-methylamine #
Theoretical properties:
molecular_formula: C12H17NO3
molecular_weight: 223.27 g/mol
exact_mass: 223.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-Methoxy-3,4-methylenedioxymethamphetamine (MMDMA; 5-MeO-MDMA) is a designer drug of the substituted methylenedioxyphenethylamine (MDxx) class. Little is known about its effects and it has not been formally studied in animals.
Compound: D-Mannosamine
SMILES: O1C(O)[C@@H](N)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: MSWZFWKMSRAUBD-CBPJZXOFSA-N
Synonyms: D-Mannosamine, 2-amino-2-deoxy-D-mannopyranose, 2-Amino-2-deoxymannopyranose, 2-amino-2-deoxy-mannose, 2-Deoxy-2-Amino-Mannose, 2-deoxy-2-amino-d-mannose, 2-Amino-2-Deoxy-Mannopyranose, 2-Deoxy-2-Amino-Mannopyranose, 2-amino-2-deoxy-mannopyranoside, 2-Deoxy-2-Amino-Mannopyranoside, 2-Deoxy-2-Amino-D-Mannopyranose, 2-amino-2-deoxy-d-mannopyranoside, 2-Deoxy-2-Amino-D-Mannopyranoside, ManN, SNFG:ManN, mannosamine, (D)-, ManN (SNFG), RefChem:53279, GlyTouCan:G95571UD, CHEBI:62324, G95571UD, 2-Amino-2-Deoxy-D-Mannose, 579-33-9, D-ManN, Mannosamine, (3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol, CHEBI:62325, Epitope ID:153203, SCHEMBL438195, SCHEMBL3713763, SCHEMBL7354048, CHEMBL4551840, DTXSID901371451, 2-Amino-2-deoxy-D-mannopyranose-, C03570, EN300-19661205, Q27131768
Theoretical properties:
molecular_formula: C6H13NO5
molecular_weight: 179.17 g/mol
exact_mass: 179.07937252 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-2-deoxy-D-mannopyranose is a D-mannosamine in cyclic pyranose form.
chebi: A <small>D</small>-mannosamine in cyclic pyranose form.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: D-Mannosamine (2-amino-2-deoxymannose) is a hexosamine derivative of mannose.
Compound: CHOLESTERYL NONANOATE
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)CCCCCCCC
InChIKey: WCLNGBQPTVENHV-MKQVXYPISA-N
Synonyms: CHOLESTERYL NONANOATE, Cholesteryl pelargonate, 1182-66-7, 4313O7P4XW, DTXSID70889364, RefChem:125718, DTXCID301028626, 214-658-3, Cholesterol pelargonate, GOnate, Cholesteryl pelar, Cholesteryl nonylate, MFCD00003643, Cholesterol, nonanoate, Cholesterol Nonanoate, C36H62O2, Pelargonic Acid Cholesterol Ester, UNII-4313O7P4XW, Cholest-5-en-3-ol (3beta)-, nonanoate, Cholest-5-ene-3-beta-yl nonanoate, EINECS 214-658-3, YOFCO LC-CN, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate, CHOLESTERIN PELARGONATE, Cholesteryl pelargonate, 97%, SCHEMBL140320, Nonanoic Acid Cholesterol Ester, Cholest-5-en-3-yl nonanoate #, Cholest-5-en-3beta-yl nonanoate, Cholesterol Pelargonate, >/=93%, 5-Cholesten-3.beta.-ol pelargonate, AKOS015839906, FC40449, HY-W127350, (3I(2))-cholest-5-en-3-yl nonanoate, Cholest-5-en-3-ol (3beta)-, 3-nonanoate, CS-0185588, N0347, ST50330590, Q5104326, (1S,5S,10S,11S,2R,14R,15R)-14-(1,5-dimethylhexyl)-2,15-dimethyltetracyclo[8.7. 0.0<2,7>.0<11,15>]heptadec-7-en-5-yl nonanoate, [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate, 3beta-Hydroxy-5-cholestene 3-nonanoate, 5-Cholesten-3beta-ol 3-nonanoate, Cholesteryl nonanoate
Theoretical properties:
molecular_formula: C36H62O2
molecular_weight: 526.9 g/mol
exact_mass: 526.47498122 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 14
heavy_atom_count: 38
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cholesteryl nonanoate, also called cholesteryl pelargonate, 3β-cholest-5-en-3-ol nonaoate or cholest-5-ene-3-β-yl nonanoate, is an ester of cholesterol and nonanoic acid. It is a liquid crystal material forming cholesteric liquid crystals with helical structure. It forms spherulite crystals.
Compound: QUINUCLIDINE
SMILES: N12CCC(CC1)CC2
InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
Synonyms: QUINUCLIDINE, 1-Azabicyclo[2.2.2]octane, 1,4-Ethanopiperidine, 1,4-Ethylenepiperidine, Chinuclidin, 1-Azabicyclo(2.2.2)octane, 4-Azabicyclo[2.2.2]octane, UNII-XFX99FC5VI, XFX99FC5VI, EINECS 202-887-1, DTXSID2057607, QUINUCLIDINE [MI], DTXCID0031396, CHEBI:38420, NSC-168431, 4-Azabicyclo(2.2.2)octane, 1-azabicyclo(2.2.2)octane;quinuclidine, 1-azabicyclo[2.2.2]octane;quinuclidine, RefChem:178366, 202-887-1, InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H, SBYHFKPVCBCYGV-UHFFFAOYSA-N, 100-76-5, MFCD00006690, CHEMBL1209648, quinuclidine,1-Azabicyclo[2.2.2]octane, ABCO, azabicyclo[2.2.2]octane, Quinuclidines, Quinuclidine, 97%, SCHEMBL4979, SCHEMBL18960, SCHEMBL73251, 1-azabicyclo[2,2,2]octane, SCHEMBL451792, SCHEMBL902325, SCHEMBL1041143, SCHEMBL1497853, SCHEMBL7448523, SCHEMBL7760606, Tox21_113847, BDBM50416495, PDSP1_000405, PDSP2_000403, AKOS015840987, CS-W013663, NCGC00253728-01, AS-31127, CAS-100-76-5, SY046764, DB-007846, NS00023002, Q0062, F386780, SR-01000944922, Q1864086, SR-01000944922-1, BRD-K84257395-001-01-1
Theoretical properties:
molecular_formula: C7H13N
molecular_weight: 111.18 g/mol
exact_mass: 111.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quinuclidine is a member of quinuclidines and a saturated organic heterobicyclic parent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quinuclidine is an organic compound with the formula HC(C2H4)3N.  It is a bicyclic amine that can be viewed as a tied back version of triethylamine.  It is a colorless solid.  It is used as a reagent (base) and catalyst. It can be prepared by reduction of quinuclidone.
Compound: ROLICYCLIDINE
SMILES: N1(C2(c3ccccc3)CCCCC2)CCCC1
InChIKey: FYOWWXMGDATDQY-UHFFFAOYSA-N
Synonyms: ROLICYCLIDINE, 1-(1-Phenylcyclohexyl)pyrrolidine, PCPy, 2201-39-0, Roliciclidina, Rolicyclidinum, DTXSID8046167, 183O9O9JE3, DTXCID6026167, CHEBI:60805, RefChem:179781, PHP (1-(1-phenylcyclohexyl)pyrrolidine), Rolicyclidine [INN], Pyrrolidine, 1-(1-phenylcyclohexyl)-, Rolicyclidine (INN), NCGC00160464-01, Rolicyclidine Hydrochloride, Rolicyclidinum [INN-Latin], Roliciclidina [INN-Spanish], DEA No. 7458, ROLICYCLIDINE [HSDB], SCHEMBL517928, UNII-183O9O9JE3, CHEMBL1719398, HSDB 7636, FYOWWXMGDATDQY-UHFFFAOYSA-N, 1-(1-phenylcyclohexyl)-pyrrolidine, Tox21_111832, Pyrrolidine, 1-(1-phenylcyclohexyl), DB01549, CAS-2201-39-0, DB-362666, NS00068470, D12706, 1-(1-phenylcyclohexyl)pyrrolidine (Rolicyclidine), Q570183
Theoretical properties:
molecular_formula: C16H23N
molecular_weight: 229.36 g/mol
exact_mass: 229.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rolicyclidine is pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group. It has a role as a hallucinogen, a general anaesthetic and a NMDA receptor antagonist. It is a tertiary amine and a member of pyrrolidines.
chebi: Pyrrolidine in which the hydrogen attached to the nitrogen is substituted by a 1-phenylcyclohex-1-yl group.
chembl: ROLICYCLIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Rolicyclidine (PCPy) is a dissociative anesthetic  that is similar in effects to phencyclidine, but is slightly less potent and has fewer stimulant effects. It instead produces a sedative effect described as being somewhat similar to a barbiturate, but with additional PCP-like dissociative, anaesthetic and hallucinogenic effects. Due to its similarity in effects to PCP, PCPy was placed into the Schedule I list of illegal drugs in the 1970s, although it has never been widely abused and is now little known.
Compound: Eticyclidine
SMILES: N(C1(c2ccccc2)CCCCC1)CC
InChIKey: IFYLVUHLOOCYBG-UHFFFAOYSA-N
Synonyms: Eticyclidine, N-Ethyl-1-phenylcyclohexylamine, Ethylphencyclidine, Cyclohexanamine, N-ethyl-1-phenyl-, 2201-15-2, N-ETHYL-1-PHENYLCYCLOHEXANAMINE, NSC-231651, O8I1LL6A89, Eticyclidinum [Latin], DTXSID2062248, Eticyclidinum (Latin), RefChem:139230, DTXCID6036590, Cyclohexamine, N-ethyl-1-phenylcyclohexan-1-amine, Eticyclidine [INN], Eticiclidina, Cyclohexylamine, N-ethyl-1-phenyl-, NSC 231651, CHEMBL279924, Eticyclidina [Spanish], Eticyclidinum [INN-Latin], Eticiclidina [INN-Spanish], Eticyclidina, Eticyclidinum, (1-Phenylcyclohexyl)ethylamine, DEA No. 7455, N-(1-Phenylcyclohexyl)ethylamine, CI 400, BRN 2693343, ETICYCLIDINE [HSDB], UNII-O8I1LL6A89, SCHEMBL66697, WLN: L6TJ AM2 AR, HSDB 7635, Ethyl-(1-phenyl-cyclohexyl)-amine, Cyclohexanamine, 1-phenyl, N-ethyl, BDBM50028055, NSC231651, ETICYCLIDINE [INCB GREEN LIST], NS00114030, C22716, 4-12-00-02968 (Beilstein Handbook Reference), Q2365803
Theoretical properties:
molecular_formula: C14H21N
molecular_weight: 203.32 g/mol
exact_mass: 203.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ETICYCLIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: PCE (Eticyclidine, CI-400) is a dissociative anesthetic drug with hallucinogenic effects. It is similar in effects to phencyclidine but is slightly more potent. PCE was developed by Parke-Davis in the 1970s and evaluated for anesthetic potential under the code name CI-400, but research into PCE was not continued after the development of ketamine, a similar drug with more favourable properties. Due to its similarity in effects to PCP, PCE was placed into the Schedule 1 list of illegal drugs in the 1970s, although it was only briefly abused in the 1970s and 1980s and is now little known.
SMILES: O=C(Nc1ccc(O)cc1)/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A retinoid obtained by formal condensation of the carboxy group of <i>all</i>-<i>trans</i> retinoic acid and the anilino group of 4-hydroxyaniline. Synthetic retinoid agonist. Antiproliferative, antioxidant and anticancer agent with a long half-life in vivo. Apoptotic effects appear to be mediated by a mechanism distinct from that of 'classical' retinoids.
chembl: FENRETINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: OC1CC(=C(C)CC1)/C=C/C2=CCCC3(C2CCC3C(CCCC(C)C)C)C
InChIKey: YUGCAAVRZWBXEQ-OUKQBFOZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxy seco-steroid that results from the photoisomerization of previtamin D<small><sub>3</sub></small>.
SMILES: O=C1c2c(C(=O)C(=C1C/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)C)cccc2
InChIKey: DKHGMERMDICWDU-BYCARWKZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A menaquinone whose side-chain contains 4 isoprene units in an <i>all</i>-<i>trans</i>-configuration.
SMILES: O=C(O)CCCCCCC/C=C/C/C=C/CCCCC
InChIKey: OYHQOLUKZRVURQ-AVQMFFATSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An octadecadienoic acid containing two <i>E</i> (<i>trans</i>) double bonds at positions 9 and 12.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)OCCCCCCCC/C=C\CCCCCCCC
InChIKey: XMPIMLRYNVGZIA-TZOMHRFMSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4C([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)OCCCCCCCC/C=C\CCCCCCCC
InChIKey: XMPIMLRYNVGZIA-BFIGRXHMSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: CHOLESTERYL BENZOATE
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)c5ccccc5
InChIKey: UVZUFUGNHDDLRQ-LLHZKFLPSA-N
Synonyms: CHOLESTERYL BENZOATE, 604-32-0, N09H13SHLB, DTXSID10897509, RefChem:125699, DTXCID101326864, 210-064-3, Cholesterol benzoate, 3b-(Benzoyloxy)cholest-5-ene, MFCD00003635, C34H50O2, Cholest-5-en-3-ol (3.beta.)-, benzoate, UNII-N09H13SHLB, 5-Cholesten-3.beta.-ol benzoate, Cholest-5-ene-3-beta-yl benzoate, EINECS 210-064-3, Cholesteryl benzoate, 98%, SCHEMBL162524, Cholest-5-en-3-yl benzoate #, Cholest-5-en-3beta-yl benzoate, 5-CHOLESTEN-3-YL BENZOATE, AC8782, CHOLESTERYL BENZOATE [MART.], MSK161617, CHOLESTERYL BENZOATE [WHO-DD], AKOS016015070, CS-W013828, FC61958, Cholest-5-en-3-ol (3beta)-, benzoate, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate, AS-59469, SY059916, Cholest-5-en-3-ol (3beta)-, 3-benzoate, NS00044072, ST50330591, Q1069880, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl benzoate, [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate, 14-((1S)-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-yl benzoate
Theoretical properties:
molecular_formula: C34H50O2
molecular_weight: 490.8 g/mol
exact_mass: 490.381080833 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cholesteryl benzoate, also called 5-cholesten-3-yl benzoate, is an organic chemical, an ester of cholesterol and benzoic acid. It is a liquid crystal material forming cholesteric liquid crystals with helical structure.
It can be used with cholesteryl nonanoate and cholesteryl oleyl carbonate in some thermochromic liquid crystals.
It is used in some hair colors, make-ups, and some other cosmetic preparations.
It can be also used as a component of the liquid crystals used for liquid crystal displays.
Cholesteryl benzoate was the first material in which liquid crystal properties were discovered. In the late 1880s Friedrich Reinitzer, an Austrian botanist, while studying the chemicals in plants, heated cholesteryl benzoate. At 145 °C the material melted, yielding a cloudy fluid, which changed to the originally expected clear liquid at 178.5 °C. In 1888, the German physicist Otto Lehmann concluded the cloudy fluid presents a new phase of matter, and coined the term liquid crystal.
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4C([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)c5ccccc5
InChIKey: UVZUFUGNHDDLRQ-PLDLEMDRSA-N
Theoretical properties:
Physical properties:
Descriptions: