17-(7-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID: 77789805
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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 | CC1CC2CCCCC2C2CCC3CCCC3C12 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | OCCCCCCCCCCC5C)CCCC6C=O)C=CC6C)CCCC6)))))))))))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CCCCC2C2CCC3CCCC3C12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCCCC2C2CCC3CCCC3C12 |
| Inchi Key | INGQVDPVKKTMHJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | abricin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | 17-(7-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| Exact Mass | 400.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 400.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3 |
| Smiles | CC(CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCCC4)C)C)CO |
| 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 Abrus Precatorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279