Ergostene
PubChem CID: 129638842
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| Compound Synonyms | Ergostene, CHEBI:189079, (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | C[C@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | UZBSAVZYILSDDH-ADGVWNIHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ergosta-5,25-diene-3β-24-diol (ergostene) |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Ergostene |
| Exact Mass | 384.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 384.7 |
| Gi Absorption | False |
| 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/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1 |
| Smiles | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Reference:ISBN:9788172361150