Campestan-3-one
PubChem CID: 53754390
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| Compound Synonyms | Campestan-3-one, SCHEMBL3722665 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | O=CCC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Inchi Key | DDJMOMHMVFXEQF-XHTKMIFXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 4-campesten-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Campestan-3-one |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| Gi Absorption | False |
| 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/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C |
| 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 Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279