[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(2,4,5-trihydroxyphenyl)acetate
PubChem CID: 44559135
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| Compound Synonyms | CHEMBL469425 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(2,4,5-trihydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSTZIATXLJMGMU-MIUGBVLSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -0.632 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.227 |
| Compound Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2,4,5-trihydroxyphenyl)ethoxy]oxan-3-yl] 2-(2,4,5-trihydroxyphenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.552223685714287 |
| Inchi | InChI=1S/C22H26O13/c23-8-17-19(31)20(32)21(35-18(30)5-10-4-14(27)16(29)7-12(10)25)22(34-17)33-2-1-9-3-13(26)15(28)6-11(9)24/h3-4,6-7,17,19-29,31-32H,1-2,5,8H2/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=C(C(=CC(=C1O)O)O)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ternstroemia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients