(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(2-hydroxyethyl)phenoxy]oxane-3,4,5-triol
PubChem CID: 10961007
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(2-hydroxyethyl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C19H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZJVZMMGTCURHL-SZWQPCPMSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.684 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.681 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(2-hydroxyethyl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5786164000000008 |
| Inchi | InChI=1S/C19H28O11/c20-6-5-9-1-3-10(4-2-9)28-19-17(26)15(24)14(23)12(30-19)8-27-18-16(25)13(22)11(7-21)29-18/h1-4,11-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18-,19-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients