[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
PubChem CID: 71712661
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| Compound Synonyms | CHEMBL2375490 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEJIRRUCWWRJQY-PUZDGFOXSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.176 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.564 |
| Compound Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 626.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.524273266666668 |
| Inchi | InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3[C@H](C(=C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO)OO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients