(8S,9S,10R,13S,14S,16S,17R)-17-[(3R)-2,3-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 101297673
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCC[C@H]C[C@H][C@@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))O)C))O))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9S,10R,13S,14S,16S,17R)-17-[(3R)-2,3-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 |
| Inchi Key | OOTWVICJYKMZRC-YUHDYOHUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | guggulsterol i |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | (8S,9S,10R,13S,14S,16S,17R)-17-[(3R)-2,3-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O4/c1-16(2)6-9-23(30)27(5,31)24-22(29)15-21-19-8-7-17-14-18(28)10-12-25(17,3)20(19)11-13-26(21,24)4/h14,16,19-24,29-31H,6-13,15H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27?/m1/s1 |
| Smiles | CC(C)CC[C@H](C(C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084