1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 9973861
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H35NO |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | OWRKWFAIPXJPJE-BIBIXIOVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | holaphylline |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CNC |
| Compound Name | 1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Exact Mass | 329.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 329.5 |
| 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/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20,23H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)NC)C)C |
| 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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