Phenethyl sophoroside
PubChem CID: 51136362
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| Compound Synonyms | Phenethyl sophoroside, 239795-38-1, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:182262, AKOS040735246, NCGC00385096-01, 2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, NCGC00385096-01_C20H30O11_2-Phenylethyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-(2-PHENYLETHOXY)OXAN-3-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C20H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSSIFJHEGYUPRJ-HNCKFYPBSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.08 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.381 |
| Compound Name | Phenethyl sophoroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1585096064516136 |
| Inchi | InChI=1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients