[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
PubChem CID: 156017241
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| Compound Synonyms | CHEMBL4642767 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWIWGAQCIZBBFF-LDHUFNJZSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -4.079 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.549 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.863163085106385 |
| Inchi | InChI=1S/C35H44O12/c1-18-15-16-34(8,9)32(46-24(7)39)30(45-23(6)38)29(47-33(41)25-13-11-10-12-14-25)20(3)28(44-22(5)37)26-27(43-21(4)36)19(2)17-35(26,42)31(18)40/h10-16,18-19,26-30,32,42H,3,17H2,1-2,4-9H3/b16-15+/t18-,19+,26-,27+,28+,29+,30-,32-,35-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)O |
| 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