(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 5317383
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| Compound Synonyms | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, CHEBI:229121 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C20H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PESJTXLXMMWKDK-QBASSBPSSA-N |
| Fcsp3 | 0.7 |
| Logs | -0.804 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.058 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.23611685454545525 |
| Inchi | InChI=1S/C20H30O13/c1-7-13(24)15(26)17(28)19(32-7)31-6-12-14(25)16(27)18(29)20(33-12)30-5-11(23)8-2-3-9(21)10(22)4-8/h2-4,7,11-29H,5-6H2,1H3/t7-,11?,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC(C3=CC(=C(C=C3)O)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients