Glutinoside
PubChem CID: 21637654
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| Compound Synonyms | Glutinoside, (2S,3R,4S,5S,6R)-2-[[(1R,5R,6S,7R,8S,9S)-5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,5R,6S,7R,8S,9S)-5-chloro-4,6-dihydroxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C15H23ClO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWOORQMSHBLSDU-KGXKHZHKSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.573 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.665 |
| Compound Name | Glutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.098 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 398.79 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4828104000000006 |
| Inchi | InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-,13+,14+,15?/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H](O[C@H]1OCC3([C@@H]([C@H]2O)Cl)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients