[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] octanoate
PubChem CID: 132967463
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| Compound Synonyms | CHEMBL4216362 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C32H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBFZMAUFAKELJE-QVXKEAHXSA-N |
| Fcsp3 | 0.71875 |
| Logs | -5.64 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.663 |
| Compound Name | [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.632713600000002 |
| Inchi | InChI=1S/C32H48O8/c1-8-10-11-12-13-14-28(36)39-27-17-21(4)31(7,16-15-20(3)9-2)26-19-24(35)18-25-29(37-22(5)33)40-30(32(25,26)27)38-23(6)34/h9,18,21,24,26-27,29-30,35H,2-3,8,10-17,19H2,1,4-7H3/t21-,24+,26+,27+,29+,30-,31-,32-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@@]13[C@@H](O[C@@H](C3=C[C@@H](C2)O)OC(=O)C)OC(=O)C)(C)CCC(=C)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients