(3S,5R,8R,9R,10R,13R,14S,17S)-3-hydroxy-14-(hydroxymethyl)-4,4,8,10-tetramethyl-17-[(2S)-2,3,5,5-tetramethylfuran-2-yl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID: 102116872
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCC1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@@]CC=O)[C@@H][C@H]5CC[C@H][C@@]9C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))[C@]C)OCC=C5C)))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCC4CCCCC4C3CCC2C1C1CCCO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14S,17S)-3-hydroxy-14-(hydroxymethyl)-4,4,8,10-tetramethyl-17-[(2S)-2,3,5,5-tetramethylfuran-2-yl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCC4CCCCC4C3CCC2C1C1C=CCO1 |
| Inchi Key | YJMSOFNZNKEQHI-MEKROJDDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | bacogenin-a1 |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC |
| Compound Name | (3S,5R,8R,9R,10R,13R,14S,17S)-3-hydroxy-14-(hydroxymethyl)-4,4,8,10-tetramethyl-17-[(2S)-2,3,5,5-tetramethylfuran-2-yl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| 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/C30H48O4/c1-18-15-25(2,3)34-29(18,8)24-19-9-10-22-27(6)13-12-23(33)26(4,5)21(27)11-14-28(22,7)30(19,17-31)16-20(24)32/h15,19,21-24,31,33H,9-14,16-17H2,1-8H3/t19-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 |
| Smiles | CC1=CC(O[C@@]1(C)[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)CO)C)(C)C)O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279