[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 11972317
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C21H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBWVJUDOEKFOCI-LQEGMYNESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.467 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.578 |
| Compound Name | [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0764905428571434 |
| Inchi | InChI=1S/C21H30O14/c1-8(23)32-18-17(34-20-16(29)14(27)15(28)19(30)35-20)13(26)12(7-22)33-21(18)31-5-4-9-2-3-10(24)11(25)6-9/h2-3,6,12-22,24-30H,4-5,7H2,1H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCC2=CC(=C(C=C2)O)O)CO)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients