(2S,5S)-2-[(1Z,2S,5R,8E,10R,14S,15S)-5-hydroxy-2,15-dimethyl-14-bicyclo[8.7.0]heptadeca-1(17),8-dienyl]-5,6-dimethylheptan-3-one
PubChem CID: 100951228
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC2CCCCCCCC2CCC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O[C@@H]CC/C=C/[C@@H]/C=CC[C@H]C)[C@H]CCC9)))[C@@H]C=O)C[C@@H]CC)C))C))))C))))))/[C@H]CC%10))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC2CCCCCCCC2CCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,5S)-2-[(1Z,2S,5R,8E,10R,14S,15S)-5-hydroxy-2,15-dimethyl-14-bicyclo[8.7.0]heptadeca-1(17),8-dienyl]-5,6-dimethylheptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCCCC=C2CCCCCC1 |
| Inchi Key | DFQMREWYKZDWFU-CYDGZIKHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | fraternusterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C, CC(C)=O, CO |
| Compound Name | (2S,5S)-2-[(1Z,2S,5R,8E,10R,14S,15S)-5-hydroxy-2,15-dimethyl-14-bicyclo[8.7.0]heptadeca-1(17),8-dienyl]-5,6-dimethylheptan-3-one |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H48O2/c1-19(2)22(5)18-28(30)23(6)26-13-9-11-24-10-7-8-12-25(29)16-14-21(4)27(24)17-15-20(26)3/h7,10,17,19-26,29H,8-9,11-16,18H2,1-6H3/b10-7+,27-17-/t20-,21-,22-,23-,24-,25+,26-/m0/s1 |
| Smiles | C[C@H]\1CC[C@@H](CC/C=C/[C@@H]2/C1=C\C[C@@H]([C@H](CCC2)[C@H](C)C(=O)C[C@H](C)C(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536