[(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-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-13-yl] benzoate
PubChem CID: 134140983
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| Compound Synonyms | CHEMBL3925001 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-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-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C42H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUAADQTWBPTIHT-RMAIYOACSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -3.949 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.666 |
| Compound Name | [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10-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-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 760.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.788819145454546 |
| Inchi | InChI=1S/C42H48O13/c1-23-20-21-41(8,9)38(52-28(6)45)36(51-27(5)44)35(54-40(49)31-18-14-11-15-19-31)25(3)34(53-39(48)30-16-12-10-13-17-30)32-33(50-26(4)43)24(2)22-42(32,37(23)47)55-29(7)46/h10-21,23-24,32-36,38H,3,22H2,1-2,4-9H3/b21-20+/t23-,24-,32+,33-,34-,35-,36+,38+,42+/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)C4=CC=CC=C4)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients