(3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 101277259
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| 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(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Hopane and Moretane triterpenoids, Neohopane triterpenoids |
| Deep Smiles | CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCC5=C4CCC23)C1 |
| Inchi Key | XAKUWRNEOJQHNR-FOVRAHSFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hopenone ii |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=O |
| Compound Name | (3R,3aR,5aS,5bR,7aR,11aR,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h19-20,23-24H,9-18H2,1-8H3/t20-,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042145