[(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] 2-phenylacetate
PubChem CID: 155569189
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| Compound Synonyms | CHEMBL4592995 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| 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] 2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBNBFKLESBQURY-BEJADBNPSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -5.092 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.625 |
| 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] 2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.478626933333335 |
| Inchi | InChI=1S/C30H38O6/c1-18-13-24-23(29(24,4)5)12-11-22(17-31)14-25-27(35-26(33)15-21-9-7-6-8-10-21)19(2)16-30(25,28(18)34)36-20(3)32/h6-10,13-14,19,23-25,27,31H,11-12,15-17H2,1-5H3/b18-13+,22-14+/t19-,23-,24+,25-,27-,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=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 | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients