[(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID: 51040686
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1689214 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C40H38F6O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKICFPNTUBLCSB-MYMHJHFMSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.851 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.553 |
| Compound Name | [(3S,4R,5S)-5-[(R)-(3,4-dimethoxyphenyl)-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]-4-(4-methoxyphenyl)oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.237 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 792.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.917719257142858 |
| Inchi | InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37+,38+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2[C@@H](CO[C@@H]2[C@@H](C3=CC(=C(C=C3)OC)OC)OC(=O)[C@@](C4=CC=CC=C4)(C(F)(F)F)OC)OC(=O)[C@@](C5=CC=CC=C5)(C(F)(F)F)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all