2-Phenylethyl beta-primeveroside
PubChem CID: 131129
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| Compound Synonyms | 2-Phenylethyl beta-primeveroside, PAXGP, 129932-48-5, Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside, 2-Phenethyl, A-primeveroside, (2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, 2-Phenylethyl 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside, 2-phenylethyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-Phenethoxy-6-((((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol, SCHEMBL21853659, DTXSID30156266, CHEBI:136550, HY-N12382, DA-66660, CS-0899921, beta-D-Xyl-(1->6)-beta-D-Glc-OCH2CH2Ph, phenethyl beta-D-xylosyl-(1->6)-beta-D-glucoside, 2-phenylethyl beta-D-xylosyl-(1->6)-beta-D-glucoside, beta-D-Glucopyranoside, 2-phenylethyl 6-O-beta-D-xylopyranosyl, 2-phenylethyl beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside, phenethyl alcohol beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C19H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRGXCWYRIBRSQA-BMVMOQKNSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.931 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.464 |
| Compound Name | 2-Phenylethyl beta-primeveroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7458260482758629 |
| Inchi | InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients