3-O-(2'E,4'Z-decadienoyl)-20-deoxyingenol
PubChem CID: 101254244
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-O-(2'E,4'Z-Decadienoyl)-20-deoxyingenol, [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate, 672941-64-9, 3-O-(2'E ,4'Z-decadienoyl)-20-deoxyingenol, ((1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl) (2E,4Z)-deca-2,4-dienoate, (5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl) deca-2,4-dienoate, (5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) deca-2,4-dienoate, CHEMBL3815033 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-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 | 5.0 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZIBSDBSLIKLEM-SPXYNGGESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.33 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.757 |
| Compound Name | 3-O-(2'E,4'Z-decadienoyl)-20-deoxyingenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.460798200000001 |
| Inchi | InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/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)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients