[(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8-diacetyloxy-7,14-dihydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID: 134145086
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| Compound Synonyms | CHEMBL3952985 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8-diacetyloxy-7,14-dihydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C31H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQVZLKVASZASFK-LTWODXEPSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.368 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.615 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8R,9S,10S,14S)-2,8-diacetyloxy-7,14-dihydroxy-1,5,9,12,12-pentamethyl-13-oxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.214542400000002 |
| Inchi | InChI=1S/C31H40O9/c1-16-13-30(36)21(22(16)40-24(34)19-11-9-8-10-12-19)23(38-17(2)32)28(6)15-31(37)20(14-27(4,5)25(31)35)29(28,7)26(30)39-18(3)33/h8-12,16,20-23,26,36-37H,13-15H2,1-7H3/t16-,20-,21+,22-,23+,26+,28-,29+,30+,31-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)CC(C5=O)(C)C)O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients