[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 14281864
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| 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@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H40O7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2C3CCCCC3CCC2C2CCCC12)c1ccccc1 |
| Inchi Key | VFALCBOSCAABGS-SIMXYLHNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dresgenin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(=O)OC |
| Compound Name | [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H40O7/c1-17(29)26(32)13-14-28(34)25(26,3)22(35-23(31)18-7-5-4-6-8-18)16-21-24(2)11-10-20(30)15-19(24)9-12-27(21,28)33/h4-8,17,19-22,29-30,32-34H,9-16H2,1-3H3/t17?,19-,20-,21+,22+,24-,25+,26+,27-,28+/m0/s1 |
| Smiles | CC([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=CC=C5)C)O)O)O |
| 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:https://www.ncbi.nlm.nih.gov/pubmed/8729461