[(3aS,4R,5S,6S,6aS,7R,8R,10R,10aR,10bS)-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-3-oxo-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-7-yl] (2E,4E)-tetradeca-2,4-dienoate
PubChem CID: 127040505
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| Compound Synonyms | CHEMBL3741664, [(3aS,4R,5S,6S,6aS,7R,8R,10R,10aR,10bS)-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-3-oxo-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-7-yl] (2E,4E)-tetradeca-2,4-dienoate |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3aS,4R,5S,6S,6aS,7R,8R,10R,10aR,10bS)-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)-tetradeca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C34H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTUWAPAUAJVPAP-BLKMORJFSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.893 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.241 |
| Compound Name | [(3aS,4R,5S,6S,6aS,7R,8R,10R,10aR,10bS)-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-3-oxo-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-7-yl] (2E,4E)-tetradeca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.316336000000004 |
| Inchi | InChI=1S/C34H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)44-29-26-28(38)32(41,20-35)30(39)34(43)24(18-22(4)27(34)37)33(26,42)23(5)19-31(29,40)21(2)3/h14-18,23-24,26,28-30,35,38-43H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,26+,28+,29-,30-,31-,32+,33+,34-/m1/s1 |
| Smiles | CCCCCCCCC/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[C@]1(C(=C)C)O)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 Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients