(6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
PubChem CID: 71307372
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| Compound Synonyms | 2935-32-2, AKOS022184905, A876485 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC5CCCCC5C4CC(C)C23)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)CC6CC%10)))C)C)))))))C))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1 |
| Inchi Key | XQIVDOSRZQSWFL-JRIKAJAYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | olean-12-ene-3,11-dione |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC(C)=O, CC(C)=O |
| Compound Name | (6aR,6bS,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| 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/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22?,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(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 Balanophora Fungosa (Plant) Rel Props:Reference:ISBN:9770972795006