[(8S,9S,10R,11R,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate
PubChem CID: 101670584
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(CC(C)C4CCCCC4)C23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CC=O)O[C@@H][C@H]OC=O)ccccnc6))))))))[C@H][C@H][C@H][C@@]6C)[C@H]CC5))C=O)C)))))CC=C[C@]6C)CCC=O)C6 |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(OC(O)C4CCCNC4)C23)C1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(8S,9S,10R,11R,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H35NO6 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C4CCCC4CC(OC(=O)c4cccnc4)C23)C1 |
| Inchi Key | MUBYQXHYJRTKDY-DQLUCBMKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tinctoramine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, cC(=O)OC, cnc |
| Compound Name | [(8S,9S,10R,11R,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate |
| Exact Mass | 493.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 493.6 |
| 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/C29H35NO6/c1-16(31)22-9-10-23-21-8-7-19-14-20(33)11-12-28(19,3)24(21)25(26(29(22,23)4)35-17(2)32)36-27(34)18-6-5-13-30-15-18/h5-7,13,15,21-26H,8-12,14H2,1-4H3/t21-,22+,23-,24+,25+,26+,28-,29+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H]([C@@H]([C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)OC(=O)C5=CN=CC=C5)OC(=O)C)C |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:ISBN:9788185042145