[(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID: 155558761
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| Compound Synonyms | CHEMBL4562222 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2R)-2-hydroxy-2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C32H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXWOMAJAVVBFON-MXPOVHOVSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.901 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.17 |
| Compound Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-acetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2R)-2-hydroxy-2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.706716800000001 |
| Inchi | InChI=1S/C32H40O8/c1-18-14-25-24(31(25,5)6)13-12-22(17-38-20(3)33)15-26-28(19(2)16-32(26,29(18)36)40-21(4)34)39-30(37)27(35)23-10-8-7-9-11-23/h7-11,14-15,19,24-28,35H,12-13,16-17H2,1-6H3/b18-14+,22-15+/t19-,24-,25+,26-,27+,28-,32+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)[C@@H](C3=CC=CC=C3)O)/C=C(\CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/COC(=O)C)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