(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
PubChem CID: 101763940
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rofficerone, 20-Hydroxyurs-12-en-3-one, CHEBI:168022, DTXSID301312067, (4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one, 150148-82-6 |
|---|---|
| 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 | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H][C@H]C=CC[C@H][C@@][C@]6C)CC[C@@]%10C)CC[C@]%14C)O))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 |
| Inchi Key | JGOGEYGCWRVPQA-WLMZGXBPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | rofficerone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | (4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| 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/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3/t19-,21+,22-,24+,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@]1(C)O)C)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 Rosmarinus Officinalis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145