[(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID: 11767492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL500267 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C35H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOAHCTQIURAMTM-PISILSIWSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -4.193 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.354 |
| Compound Name | [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.932563885106385 |
| Inchi | InChI=1S/C35H42O12/c1-18-15-16-34(8,9)32(41)30(45-23(6)38)29(46-33(42)25-13-11-10-12-14-25)20(3)28(44-22(5)37)26-27(43-21(4)36)19(2)17-35(26,31(18)40)47-24(7)39/h10-16,18-19,26-30H,3,17H2,1-2,4-9H3/b16-15+/t18-,19-,26+,27-,28-,29-,30+,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H](C(=O)C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all