[(1R,3E,5R,7S,10E,12R,13S,14S)-1-acetyloxy-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl]methyl acetate
PubChem CID: 155558616
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| Compound Synonyms | CHEMBL4560644 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12R,13S,14S)-1-acetyloxy-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOSWZAAGEBEWJK-KRNGUJJLSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.945 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.38 |
| Compound Name | [(1R,3E,5R,7S,10E,12R,13S,14S)-1-acetyloxy-13-hydroxy-3,6,6,14-tetramethyl-2-oxo-10-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.013786000000001 |
| Inchi | InChI=1S/C24H34O6/c1-13-9-19-18(23(19,5)6)8-7-17(12-29-15(3)25)10-20-21(27)14(2)11-24(20,22(13)28)30-16(4)26/h9-10,14,18-21,27H,7-8,11-12H2,1-6H3/b13-9+,17-10+/t14-,18-,19+,20+,21-,24+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@@H]([C@H]1O)/C=C(\CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/COC(=O)C)OC(=O)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