(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol
PubChem CID: 11134650
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZCXWLYHHFCGQT-OALZDZJCSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.224 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.306 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9407618588235303 |
| Inchi | InChI=1S/C22H28O12/c23-7-13-15(25)17(27)19(29)21(33-13)31-11-5-6-12(10-4-2-1-3-9(10)11)32-22-20(30)18(28)16(26)14(8-24)34-22/h1-6,13-30H,7-8H2/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients