(2S,3R,4R,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-2-phenylethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 163045444
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-2-phenylethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C20H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STTPJOGYSWZEII-LGJFGNOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.839 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.268 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-2-phenylethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.49370960645161344 |
| Inchi | InChI=1S/C20H30O11/c1-9-13(22)15(24)17(26)19(30-9)29-8-12-14(23)16(25)18(27)20(31-12)28-7-11(21)10-5-3-2-4-6-10/h2-6,9,11-27H,7-8H2,1H3/t9-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC[C@@H](C3=CC=CC=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pedicularis Muscicola (Plant) Rel Props:Source_db:cmaup_ingredients