(8S,9R,10R,13R,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
PubChem CID: 122173119
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C)C(C)CC23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | C/C=CC=O)C[C@@H][C@@]5C)CC[C@@H][C@@H]6CCC=CC=O)CC[C@]%106C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)CC2C1CCC1C3CCC(O)CC3CCC12 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (8S,9R,10R,13R,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC21 |
| Inchi Key | WDXRGPWQVHZTQJ-RHHNQTRPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (z)-guggulsterone, z-guggulsterone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(C)=O, CC(=O)C=C(C)C |
| Compound Name | (8S,9R,10R,13R,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
| Exact Mass | 312.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18-,20-,21-/m0/s1 |
| Smiles | C/C=C/1\C(=O)C[C@@H]2[C@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818