(4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-hydroxy-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
PubChem CID: 102239755
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| 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 | Friedelane triterpenoids |
| Deep Smiles | O=CCC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))O)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-hydroxy-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Inchi Key | JVUFTQVJPZCHON-SHQXCJHDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | elaeodendrol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-hydroxy-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| 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/C29H48O2/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23-,25+,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)O)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 Cassine Glauca (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cassine Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006