[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11-tetraacetyloxy-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: 156019462
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| Compound Synonyms | CHEMBL4645633 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11-tetraacetyloxy-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 | 3.0 |
| Molecular Formula | C35H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLWWOHPEFVMNHM-PFBFAWNNSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.293 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.715 |
| Compound Name | [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11-tetraacetyloxy-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 | 670.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 670.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.254889600000003 |
| Inchi | InChI=1S/C35H42O13/c1-18-15-16-33(7,8)30(41)28(45-21(4)37)27(44-20(3)36)19(2)26(47-32(42)24-13-11-10-12-14-24)25-31(46-22(5)38)34(9,43)17-35(25,29(18)40)48-23(6)39/h10-16,18,25-28,31,43H,2,17H2,1,3-9H3/b16-15+/t18-,25-,26-,27-,28+,31+,34+,35+/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)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients