(2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane
PubChem CID: 44339880
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| Compound Synonyms | CHEMBL113074 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUCVNWYOBRSXKG-XWKSYUBDSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.543 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.41 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.653237866666669 |
| Inchi | InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-22-14-17(10-11-21(22)31-4)8-9-18-12-19(29-2)15-20(13-18)30-3/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1 |
| Smiles | COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=CC(=C2)/C=C/C3=CC(=CC(=C3)OC)OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all