[(1S,2R,3aR,5E,11R,12E,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 15628054
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| Compound Synonyms | CHEMBL4572242 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,3aR,5E,11R,12E,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C29H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDZFDKVXEAOLQA-HQSISCBMSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.574 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.792 |
| Compound Name | [(1S,2R,3aR,5E,11R,12E,13aS)-3a-acetyloxy-11-hydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 496.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.156653333333335 |
| Inchi | InChI=1S/C29H36O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(35-27(34)21-10-8-7-9-11-21)19(3)16-29(22,26(17)33)36-20(4)30/h7-12,14,19,22-23,25,31H,13,15-16H2,1-6H3/b17-12+,18-14+/t19-,22+,23-,25+,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](CC(=O)C(C/C=C(/C2=O)\C)(C)C)O)\C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients