Maniladiol
(3S,4aR,6aR,6bS,8S,8aS,12aS,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-tetradecahydropicene-3,8-diol
Also Known As: Maniladiol|soyasapogenin B|16beta-hydroxy-beta-amyrin|olean-12-ene-3beta,16beta-diol|KST-1A6386|3beta,16beta-Dihydroxyolean-12-ene|Olean-12-ene-3.beta.,16.beta.-diol|(3|A,16|A)-olean-12-ene-3,16-diol|NCI60_038026|Olean-12-ene-3,16-diol, (3beta,16beta)-|(3beta,16beta)-Olean-12-ene-3,16-diol|3.BETA.,16.BETA.-DIHYDROXYOLEAN-12-ENE|(3S,4aR,6aR,6bS,8S,8aS,12aS,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-tetradecahydropicene-3,8-diol|OLEAN-12-ENE-3,16-DIOL, (3.BETA.,16.BETA.)-|(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol|4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
| Molecular Formula | C30H50O2 |
|---|---|
| Molecular Weight | 442.38107 g/mol |
| LogP | 7.6 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 442.38107 |
| Monoisotopic Mass | 442.38107 |
| Heavy Atoms | 32 |
| Complexity | 825.0 |
Chemical Identifiers
| CAS Number | 599-85-9 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O |
| InChIKey | VLRYIIPJIVGFIV-QQSFYHFXSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Maniladiol (CAS 599-85-9), with molecular formula C30H50O2 and molecular weight 442.38107 g/mol. IUPAC: (3S,4aR,6aR,6bS,8S,8aS,12aS,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-tetradecahydropicene-3,8-diol.