5-Hydroxy-5a-cholestane-3,6-dione
PubChem CID: 101297585
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-hydroxy-5a-cholestane-3,6-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@][C@]6C)CCC=O)C6)))))O)))))))))))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21 |
| Inchi Key | GVAODFIKHWYQPE-ADNBUJSVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | guggulsterol iv |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 5-Hydroxy-5a-cholestane-3,6-dione |
| Exact Mass | 416.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 416.6 |
| 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/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-18,20-23,30H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CCC(=O)C4)C)O)C |
| 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 Commiphora Mukul (Plant) Rel Props:Reference:ISBN:9780387706375