[(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] (2Z,4Z)-deca-2,4-dienoate
PubChem CID: 145967299
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| Compound Synonyms | CHEMBL4209039 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| 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] (2Z,4Z)-deca-2,4-dienoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Is Pains | False |
| Molecular Formula | C34H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSBIMFNRHFCYJX-ZXUBOLEDSA-N |
| Fcsp3 | 0.6176470588235294 |
| Rotatable Bond Count | 16.0 |
| 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] (2Z,4Z)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.115550000000002 |
| Inchi | InChI=1S/C34H48O8/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/h9,13-16,20,23,26,28-29,31-32,37H,2-3,8,10-12,17-19,21H2,1,4-7H3/b14-13-,16-15-/t23-,26+,28+,29+,31+,32-,33-,34-/m1/s1 |
| Smiles | CCCCC/C=C\C=C/C(=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 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laetia Corymbulosa (Plant) Rel Props:Source_db:cmaup_ingredients