[(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] hexanoate
PubChem CID: 155553703
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| Compound Synonyms | CHEMBL4547684 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| 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] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C28H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWEBGLOUXCMOMA-IOKDQKTJSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.915 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.331 |
| 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] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.300955600000001 |
| Inchi | InChI=1S/C28H42O6/c1-7-8-9-10-24(31)33-25-18(3)15-28(34-19(4)30)23(25)14-20(16-29)11-12-21-22(27(21,5)6)13-17(2)26(28)32/h13-14,18,21-23,25,29H,7-12,15-16H2,1-6H3/b17-13+,20-14+/t18-,21-,22+,23-,25-,28+/m0/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1/C=C(\CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/CO)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients