[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 155555417
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| Compound Synonyms | Euphorbia factor L22, CHEMBL4553324, AKOS040735652 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C31H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZVVCHSPUYTJEM-SRYMNTBJSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -5.142 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.606 |
| Compound Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.8584618000000015 |
| Inchi | InChI=1S/C31H38O6/c1-19-15-25-24(30(25,4)5)13-11-23(18-32)16-26-28(20(2)17-31(26,29(19)35)37-21(3)33)36-27(34)14-12-22-9-7-6-8-10-22/h6-10,12,14-16,20,24-26,28,32H,11,13,17-18H2,1-5H3/b14-12+,19-15+,23-16+/t20-,24-,25+,26-,28-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(\CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/CO)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients