(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 71624490
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2385172 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C19H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPQOXWLHAKLROW-XXQLXNJGSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -0.623 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.593 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-(hydroxymethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.11555400000000016 |
| Inchi | InChI=1S/C19H28O13/c20-4-7-2-1-3-8(22)17(7)32-19-16(28)14(26)12(24)10(31-19)6-29-18-15(27)13(25)11(23)9(5-21)30-18/h1-3,9-16,18-28H,4-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1 |
| Smiles | C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Idesia Polycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all