[(1S,3R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-10-yl] decanoate
PubChem CID: 145965074
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| Compound Synonyms | CHEMBL4212459 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-10-yl] decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C34H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYOGVKWXHAHJJA-RZKCRIOUSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -5.464 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.144 |
| Compound Name | [(1S,3R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-10-yl] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2921492000000026 |
| Inchi | InChI=1S/C34H50O8/c1-8-10-11-12-13-14-15-16-30(38)41-29-19-23(4)33(7,18-17-22(3)9-2)28-21-26(37)20-27-31(39-24(5)35)42-32(34(27,28)29)40-25(6)36/h9,20,23,28-29,31-32H,2-3,8,10-19,21H2,1,4-7H3/t23-,28+,29+,31+,32-,33-,34-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@@]13[C@@H](O[C@@H](C3=CC(=O)C2)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