[(1R,3E,5R,7S,9E,11R,12R,13S,14S)-11-acetyloxy-10-(acetyloxymethyl)-1-hydroxy-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
PubChem CID: 155551926
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4576364 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,9E,11R,12R,13S,14S)-11-acetyloxy-10-(acetyloxymethyl)-1-hydroxy-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C31H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXSHJOSQALDWIG-IHERWWFXSA-N |
| Fcsp3 | 0.5483870967741935 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(1R,3E,5R,7S,9E,11R,12R,13S,14S)-11-acetyloxy-10-(acetyloxymethyl)-1-hydroxy-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.329495553846156 |
| Inchi | InChI=1S/C31H38O8/c1-17-14-24-23(30(24,5)6)13-12-22(16-37-19(3)32)27(38-20(4)33)25-26(18(2)15-31(25,36)28(17)34)39-29(35)21-10-8-7-9-11-21/h7-12,14,18,23-27,36H,13,15-16H2,1-6H3/b17-14+,22-12+/t18-,23-,24+,25+,26-,27-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](/C(=C/C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/COC(=O)C)OC(=O)C)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients