Rhein 8-O--D-Glucopyranoside
PubChem CID: 10343508
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| Compound Synonyms | Rhein-8-glucoside, Rhein 8-O-beta-D-Glucopyranoside, Rhein 8-O--D-Glucopyranoside, Rhein-8-O-?-D-glucopyranoside, FR65510 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-hydroxy-9,10-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYKUTTFFZMQCGO-UGQBXGLFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.393 |
| Compound Name | Rhein 8-O--D-Glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.891856800000001 |
| Inchi | InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21?/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients