3-O-(2'E,4'Z-decadienoyl)-20-O-acetylingenol
PubChem CID: 44575954
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| Compound Synonyms | 3-O-(2'E,4'Z-decadienoyl)-20-O-acetylingenol, [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate, 158850-76-1, 3-O-(2'E ,4'Z-decadienoyl)-20-O-acetylingenol, ((1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl) (2E,4Z)-deca-2,4-dienoate, CHEMBL442897, HY-N7168A, CS-0103773 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C32H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYXKKJDQNXPUSI-IFEMBOOLSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.796 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.328 |
| Compound Name | 3-O-(2'E,4'Z-decadienoyl)-20-O-acetylingenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.194221400000001 |
| Inchi | InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 |
| Smiles | CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients