[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID: 46886773
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| Compound Synonyms | CHEMBL1096215 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCZMBPWIQJRZDE-VSHBPWGQSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.741 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.709 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.960474813953489 |
| Inchi | InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1 |
| Smiles | CCCCCCCCC(=O)O[C@@]12[C@@H](C[C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients