(2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol
PubChem CID: 44559129
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL463000, BDBM50241784 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P23975 |
| Iupac Name | (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT228 |
| Xlogp | -2.2 |
| Molecular Formula | C19H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDGKZYSACWLQKT-RBRZPYPVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.535 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.848 |
| Compound Name | (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 416.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7395260482758622 |
| Inchi | InChI=1S/C19H28O10/c20-6-11-14(21)15(22)13(9-27-11)29-19-18(25)17(24)16(23)12(28-19)8-26-7-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-,19-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)COCC3=CC=CC=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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