(3beta,5alpha,6beta,9epsilon,14epsilon)-3,5-Dihydroxycholestan-6-YL acetate
PubChem CID: 9981824
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| Compound Synonyms | CHEMBL1825076, 6120-71-4, (3BETA,5ALPHA,6BETA,9EPSILON,14EPSILON)-3,5-DIHYDROXYCHOLESTAN-6-YL ACETATE, [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]6C[C@H][C@@][C@]6C)CC[C@@H]C6)O)))))O))OC=O)C))))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | ZAEXAXAPTAFPCD-BSMCXZHXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | guggulsterol v |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | (3beta,5alpha,6beta,9epsilon,14epsilon)-3,5-Dihydroxycholestan-6-YL acetate |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,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]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Reference:ISBN:9780387706375