(2R,3R,4R)-4-(hydroxymethyl)-2-[[(2S,4S,6S)-4-hydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolane-3,4-diol
PubChem CID: 44567199
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| Compound Synonyms | CHEMBL458373, AKOS032948700 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4R)-4-(hydroxymethyl)-2-[[(2S,4S,6S)-4-hydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C20H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWEZLDOSSKZIGK-NYANPSFGSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.224 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.63 |
| Compound Name | (2R,3R,4R)-4-(hydroxymethyl)-2-[[(2S,4S,6S)-4-hydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0627096064516137 |
| Inchi | InChI=1S/C20H30O11/c1-25-14-6-12(7-15(26-2)17(14)27-3)30-16-5-11(22)4-13(31-16)8-28-19-18(23)20(24,9-21)10-29-19/h6-7,11,13,16,18-19,21-24H,4-5,8-10H2,1-3H3/t11-,13-,16+,18-,19+,20+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)O[C@H]2C[C@H](C[C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients