[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10-triacetyloxy-11-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate
PubChem CID: 156020653
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| Compound Synonyms | CHEMBL4649234 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10-triacetyloxy-11-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C40H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIRHIWSHSVIIBE-PTNVQTJJSA-N |
| Fcsp3 | 0.425 |
| Logs | -4.121 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.221 |
| Compound Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10-triacetyloxy-11-benzoyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 732.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.694576969811323 |
| Inchi | InChI=1S/C40H44O13/c1-22-19-20-38(6,7)34(45)32(49-24(3)41)31(52-37(47)28-17-13-10-14-18-28)23(2)30(51-36(46)27-15-11-9-12-16-27)29-35(50-25(4)42)39(8,48)21-40(29,33(22)44)53-26(5)43/h9-20,22,29-32,35,48H,2,21H2,1,3-8H3/b20-19+/t22-,29-,30-,31-,32+,35+,39+,40+/m0/s1 |
| Smiles | C[C@H]1/C=C/C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients