[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
PubChem CID: 102005844
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)ccccnc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O))))C6))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCNC1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H37NO7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1cccnc1 |
| Inchi Key | DRPIMPNUZUSUTN-WNCHUELASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | gagamine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, cC(=O)OC, cnc |
| Compound Name | [(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Exact Mass | 487.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 487.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 487.6 |
| Gi Absorption | True |
| 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/C27H37NO7/c1-16(29)25(32)10-11-27(34)24(25,3)21(35-22(31)17-5-4-12-28-15-17)14-20-23(2)8-7-19(30)13-18(23)6-9-26(20,27)33/h4-6,12,15-16,19-21,29-30,32-34H,7-11,13-14H2,1-3H3/t16?,19-,20+,21+,23-,24+,25+,26-,27+/m0/s1 |
| Smiles | CC([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O)O)O |
| 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 Cynanchum Auriculatum (Plant) Rel Props:Reference:ISBN:9788172362133