[(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-7-[(2E,4E)-deca-2,4-dienoyl]oxy-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-9-yl] benzoate
PubChem CID: 156015626
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| Compound Synonyms | CHEMBL4641084 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-7-[(2E,4E)-deca-2,4-dienoyl]oxy-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C37H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIYRAHQQRCRVFP-IUIARIAISA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -3.775 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.748 |
| Compound Name | [(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-7-[(2E,4E)-deca-2,4-dienoyl]oxy-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 684.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.2964420448979626 |
| Inchi | InChI=1S/C37H48O12/c1-6-7-8-9-10-11-15-18-26(39)48-31-27-29(41)34(44,20-38)33(43)37(47)25(19-22(4)28(37)40)36(27,46)23(5)30(35(31,45)21(2)3)49-32(42)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,41,43-47H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25+,27+,29+,30-,31-,33-,34+,35+,36+,37-/m1/s1 |
| Smiles | CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]([C@]([C@H]([C@]3([C@H]([C@]2([C@@H]([C@H]([C@]1(C(=C)C)O)OC(=O)C4=CC=CC=C4)C)O)C=C(C3=O)C)O)O)(CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients