(6R,8S,9S,10R,13S,14S,17S)-6-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 101297675
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCCC[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))O)C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (6R,8S,9S,10R,13S,14S,17S)-6-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-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 | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 |
| Inchi Key | IQZLWPXLGSECCB-NXQZYWFJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | guggul sterol iii, guggulsterol iii |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | (6R,8S,9S,10R,13S,14S,17S)-6-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h15,17,19-21,23-24,29-30H,6-14,16H2,1-5H3/t19-,20-,21-,23+,24-,25+,26-,27?/m0/s1 |
| Smiles | CC(C)CCCC(C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)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