[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
PubChem CID: 71712660
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| Compound Synonyms | CHEMBL2375489 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C37H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJMGPHPBWGVOEW-YGBGHXOCSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -4.252 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.974 |
| Compound Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-decanoyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.242409485106385 |
| Inchi | InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1 |
| Smiles | CCCCCCCCCC(=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