Xyl(b1-6)Glc(b)-O-EtPh(4-OH)
PubChem CID: 11972324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C19H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COATVAWKNHHMEI-BMVMOQKNSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.211 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.441 |
| Compound Name | Xyl(b1-6)Glc(b)-O-EtPh(4-OH) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6131164000000009 |
| Inchi | InChI=1S/C19H28O11/c20-10-3-1-9(2-4-10)5-6-27-19-17(26)15(24)14(23)12(30-19)8-29-18-16(25)13(22)11(21)7-28-18/h1-4,11-26H,5-8H2/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=C(C=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all