[(1S,2S,3R,3aS,5S,6E,9S,10S,11S,13R,13aR)-3a,9,10,11,13-pentaacetyloxy-3-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
PubChem CID: 134144430
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| Compound Synonyms | CHEMBL3952703 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,3aS,5S,6E,9S,10S,11S,13R,13aR)-3a,9,10,11,13-pentaacetyloxy-3-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIYVXZXNOQBCGK-WJMKNKSMSA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -1.954 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.27 |
| Compound Name | [(1S,2S,3R,3aS,5S,6E,9S,10S,11S,13R,13aR)-3a,9,10,11,13-pentaacetyloxy-3-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-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 | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8315770235294115 |
| Inchi | InChI=1S/C37H46O14/c1-18-16-17-36(9,10)34(49-24(7)41)31(48-23(6)40)30(47-22(5)39)19(2)28(46-21(4)38)27-29(50-35(45)26-14-12-11-13-15-26)20(3)33(44)37(27,32(18)43)51-25(8)42/h11-18,20,27-31,33-34,44H,2H2,1,3-10H3/b17-16+/t18-,20+,27-,28-,29-,30-,31+,33+,34+,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@H]([C@H]([C@@]2(C1=O)OC(=O)C)O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients