galloyl(-2)[galloyl(-3)]b-All
PubChem CID: 71431197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRRLFFLVWQTQGZ-HKFFBFELSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.277 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.194 |
| Compound Name | galloyl(-2)[galloyl(-3)]b-All |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4847456705882363 |
| Inchi | InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17-,20-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients