[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15S,16S)-9,14,16-triacetyloxy-10-benzoyloxy-1,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
PubChem CID: 156016979
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4642887 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15S,16S)-9,14,16-triacetyloxy-10-benzoyloxy-1,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C40H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAZYTVNLKVGIFR-KJXJNVQLSA-N |
| Fcsp3 | 0.475 |
| Logs | -3.89 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.074 |
| Compound Name | [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15S,16S)-9,14,16-triacetyloxy-10-benzoyloxy-1,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 764.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6205719454545475 |
| Inchi | InChI=1S/C40H44O15/c1-19-27(54-35(46)24-15-11-9-12-16-24)26-33(51-22(4)42)39(8,48)37(52-23(5)43)40(26,49)31(44)20(2)29-34(53-29)38(6,7)32(45)30(50-21(3)41)28(19)55-36(47)25-17-13-10-14-18-25/h9-18,20,26-30,33-34,37,48-49H,1H2,2-8H3/t20-,26-,27-,28-,29-,30+,33+,34+,37-,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)O)OC(=O)C)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients