Cholesteryl Acetate
PubChem CID: 2723897
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| Compound Synonyms | Cholesteryl acetate, 604-35-3, Cholesterol acetate, 3b-Acetoxycholest-5-ene, Cholesterol 3-acetate, 3beta-Acetoxycholest-5-ene, Cholesterin acetate, Cholesterylacetate, (-)-Cholesteryl acetate, 3-Cholesteryl acetate, Cholest-5-en-3beta-ol acetate, Cholest-5-en-3beta-yl acetate, Cholesterol, acetate, CCRIS 5350, OTA9A3781T, CHEBI:78242, NSC 8799, cholesterol 3beta-acetate, EINECS 210-066-4, MFCD00003636, 3beta-Acetoxy-5-cholestene, 5-Cholesten-3beta-ol acetate, AI3-24120, DTXSID60889358, CHOLESTEROL 3.BETA.-ACETATE, NSC-8799, (3beta)-cholest-5-en-3-ol acetate, (3beta)-cholest-5-en-3-yl acetate, ACETIC ACID, CHOLESTEROL ESTER, Cholest-5-en-3-ol (3beta)-, acetate, Cholest-5-en-3-ol (3beta)-, 3-acetate, Cholest-5-en-3-ol (3.beta.)-, 3-acetate, [(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] acetate, CHOLEST-5-ENE-3-OL (3.BETA.)-, ACETATE, Cholest-5-en-3-ol (3.beta.)-, acetate, Cholest-5-en-3-beta-yl acetate, Acetic Acid Cholesterol Ester, Cholest-5-en-3-yl acetate #, UNII-OTA9A3781T, Acetyl Cholesterol, ((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) acetate, 3a-Cholesterol acetate, 3betaAcetoxycholest5ene, Cholesterol 3b-acetate, Cholest5en3betaol acetate, Cholest5en3betayl acetate, Cholesteryl acetate, 97%, Cholesterol, acetate (8CI), SCHEMBL25655, Cholest-5-en-3b-ol acetate, Cholest-5-en-3b-yl acetate, CHEMBL3138728, 5-Cholesten-3beta-ol 3-acetate, Cholest5en3ol (3beta), acetate, CHOLESTERYL ACETATE [INCI], DTXCID101028620, (3b)-Cholest-5-en-3-ol acetate, LMST01010245, s4968, 3beta-Hydroxy-5-cholestene 3-acetate, AKOS015955666, FC61957, s10712, (3I(2))-cholest-5-en-3-yl ethanoate, (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 acetate, AS-57181, HY-107823, CS-0030699, CHOLEST-5-ENE-3-OL (3BETA)-, ACETATE, Q27147700, Acetic acid cholesterol ester, Acetyl cholesterol, Cholesterol acetate, (3S,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 acetate, [(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]acetate, Cholesterin acetate, Cholesterol 3-acetate, Cholesterol 3-acetate, Cholesteryl acetate, NSC 8799 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P04180, P38571, P19835, P23141, O75908, P35610, Q9NPD5, Q9Y6L6 |
| Iupac Name | [(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] acetate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUGISPSHIFXEHZ-VEVYEIKRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.896551724137931 |
| Logs | -7.094 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 6.497 |
| Synonyms | (-)-Cholesteryl acetate, (3beta)-Cholest-5-en-3-ol acetate, 3-Cholesteryl acetate, 3beta-Acetoxycholest-5-ene, 5-Cholesten-3beta-ol acetate, Cholest-5-en-3beta-ol acetate, Cholest-5-en-3beta-yl acetate, Cholesterol 3-acetate, Cholesterol 3beta-acetate, Cholesterol acetate, (-)-Cholesteryl acetic acid, (3b)-Cholest-5-en-3-ol acetate, (3b)-Cholest-5-en-3-ol acetic acid, (3beta)-Cholest-5-en-3-ol acetic acid, (3Β)-cholest-5-en-3-ol acetate, (3Β)-cholest-5-en-3-ol acetic acid, 3-Cholesteryl acetic acid, 3b-Acetoxycholest-5-ene, 3Β-acetoxycholest-5-ene, 5-Cholesten-3b-ol acetate, 5-Cholesten-3b-ol acetic acid, 5-Cholesten-3beta-ol acetic acid, 5-Cholesten-3β-ol acetate, 5-Cholesten-3β-ol acetic acid, Cholest-5-en-3b-ol acetate, Cholest-5-en-3b-ol acetic acid, Cholest-5-en-3beta-ol acetic acid, Cholest-5-en-3β-ol acetate, Cholest-5-en-3β-ol acetic acid, Cholest-5-en-3b-yl acetate, Cholest-5-en-3b-yl acetic acid, Cholest-5-en-3beta-yl acetic acid, Cholest-5-en-3β-yl acetate, Cholest-5-en-3β-yl acetic acid, Cholesterol 3-acetic acid, Cholesterol 3b-acetate, Cholesterol 3b-acetic acid, Cholesterol 3beta-acetic acid, Cholesterol 3β-acetate, Cholesterol 3β-acetic acid, Cholesterol acetic acid, Cholesteryl acetic acid, Cholesterin acetate, Cholesteryl acetate, cholesterol acetate, cholesteryl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | Cholesteryl Acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.781546200000001 |
| Inchi | InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholesteryl esters |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Melastoma Malabathricum (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Reference:ISBN:9788172363093 - 10. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all