2-[[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-3a-yl]oxy]acetic acid
PubChem CID: 134142988
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| Compound Synonyms | CHEMBL3917403 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-3a-yl]oxy]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHWIIAKHVHXFPQ-OYRVSPHMSA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -3.825 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.935 |
| Compound Name | 2-[[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,9,10,13-tetraacetyloxy-11-benzoyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-3a-yl]oxy]acetic acid |
| 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 | -6.105777023529413 |
| Inchi | InChI=1S/C37H46O14/c1-19-15-16-36(8,9)34(50-25(7)41)32(49-24(6)40)31(51-35(45)26-13-11-10-12-14-26)21(3)30(48-23(5)39)28-29(47-22(4)38)20(2)17-37(28,33(19)44)46-18-27(42)43/h10-16,19-20,28-32,34H,3,17-18H2,1-2,4-9H3,(H,42,43)/b16-15+/t19-,20-,28+,29-,30-,31-,32+,34+,37+/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@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)OCC(=O)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