[(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-9-acetyloxy-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-7-yl] (2E,4E)-deca-2,4-dienoate
PubChem CID: 156017732
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| Compound Synonyms | CHEMBL4644699 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-9-acetyloxy-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-7-yl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C32H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPBVLNICNRAIBD-ZSNVKQKJSA-N |
| Fcsp3 | 0.65625 |
| Logs | -3.334 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.977 |
| Compound Name | [(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-9-acetyloxy-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-7-yl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8411896000000034 |
| Inchi | InChI=1S/C32H46O12/c1-7-8-9-10-11-12-13-14-22(35)44-27-23-25(37)29(39,16-33)28(38)32(42)21(15-18(4)24(32)36)31(23,41)19(5)26(43-20(6)34)30(27,40)17(2)3/h11-15,19,21,23,25-28,33,37-42H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21+,23+,25+,26-,27-,28-,29+,30+,31+,32-/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)C)C)O)C=C(C3=O)C)O)O)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients