[(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate
PubChem CID: 134147716
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| Compound Synonyms | CHEMBL3951279 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXGDIMYBYXJDIQ-RXGVAGIESA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -4.021 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.966 |
| Compound Name | [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,13-pentaacetyloxy-10-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6740770235294145 |
| Inchi | InChI=1S/C37H46O14/c1-19-16-17-35(8,9)33(48-23(5)40)28(43)30(49-34(45)26-14-12-11-13-15-26)20(2)29(46-21(3)38)27-32(47-22(4)39)36(10,50-24(6)41)18-37(27,31(19)44)51-25(7)42/h11-17,19,27-30,32-33,43H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28+,29-,30-,32+,33+,36+,37+/m0/s1 |
| Smiles | C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC=CC=C3)O)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