[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 9987141
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| Compound Synonyms | SCHEMBL4421505 |
|---|---|
| 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 | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CCCCC/C=CC/C=CCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 16.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H80O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | WFLXMZSTVQZYRO-SOLHQXLDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | alpha-amyrin linoleate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(=O)OC, CC=C(C)C |
| Compound Name | [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Exact Mass | 688.616 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.616 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 689.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-30-32-46(7)39(44(41,4)5)29-33-48(9)40(46)27-26-38-43-37(3)36(2)28-31-45(43,6)34-35-47(38,48)8/h14-15,17-18,26,36-37,39-41,43H,10-13,16,19-25,27-35H2,1-9H3/b15-14-,18-17-/t36-,37+,39+,40-,41+,43+,45-,46+,47-,48-/m1/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acmella Paniculata (Plant) Rel Props:Reference:ISBN:9788185042084