[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID: 101694475
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2C3CCC4CCCCC4C3CC(CC(C)C3CCCCC3)C12)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)[C@@H]OC=O)cccccc6))))))))C))))))C)))))O)))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OCC1CCC2C3CCC4CCCCC4C3CC(OC(O)C3CCCCC3)C12)C1CCCCC1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,8,14,17-tetrahydroxy-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 | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44O8 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCC2C3CCC4CCCCC4C3CC(OC(=O)c3ccccc3)C12)c1ccccc1 |
| Inchi Key | NKZMHZRTSMJERA-RXXPBTNOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | marstenacigenin b |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC |
| Compound Name | [(3S,5S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-benzoyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate |
| Exact Mass | 592.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Gi Absorption | False |
| 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/C35H44O8/c1-22(42-29(37)23-10-6-4-7-11-23)33(39)18-19-35(41)32(33,3)28(43-30(38)24-12-8-5-9-13-24)21-27-31(2)16-15-26(36)20-25(31)14-17-34(27,35)40/h4-13,22,25-28,36,39-41H,14-21H2,1-3H3/t22-,25-,26-,27+,28+,31-,32+,33+,34-,35+/m0/s1 |
| Smiles | C[C@@H]([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)OC(=O)C6=CC=CC=C6 |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:ISBN:9788171360536