beta-Amyrin benzoate
PubChem CID: 101596862
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | beta-Amyrin benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=Ccccccc6))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H54O2 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1)c1ccccc1 |
| Inchi Key | FJFGMZSGRVIUSZ-WSBKESIRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | beta amyrin benzoate, β-amyrin benzoate |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, cC(=O)OC |
| Compound Name | beta-Amyrin benzoate |
| Exact Mass | 530.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 530.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H54O2/c1-32(2)20-21-34(5)22-23-36(7)26(27(34)24-32)14-15-29-35(6)18-17-30(39-31(38)25-12-10-9-11-13-25)33(3,4)28(35)16-19-37(29,36)8/h9-14,27-30H,15-24H2,1-8H3/t27-,28-,29+,30-,34+,35-,36+,37+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C6=CC=CC=C6)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 Cyanthillium Cinereum (Plant) Rel Props:Reference:ISBN:9788172361792