(3S,8R,9S,10R,13R,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,16,17-decahydrocyclopenta[a]phenanthrene-11,15-dione
PubChem CID: 101297684
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C3C4CCCCC4CCC3C12 |
| Np Classifier Class | Androstane steroids, Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C[C@][C@]6O)C=O)C[C@H]5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(O)C3C4CCCCC4CCC3C12 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,8R,9S,10R,13R,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,16,17-decahydrocyclopenta[a]phenanthrene-11,15-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2CC(=O)C3C4CCCCC4=CCC3C12 |
| Inchi Key | HHYUGCQBWAMDLS-CSWSDLTMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-digiprogenin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | (3S,8R,9S,10R,13R,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,16,17-decahydrocyclopenta[a]phenanthrene-11,15-dione |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O5/c1-11(22)15-9-17(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h4,13-15,18,23,26H,5-10H2,1-3H3/t13-,14+,15-,18+,19-,20+,21+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC(=O)[C@]2([C@@]1(CC(=O)[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
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