galloyl(-3)[galloyl(-6)]a-All
PubChem CID: 6398541
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,6S)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRSHPKZSGRNHIX-ZHYXJZIWSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.528 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.058 |
| Compound Name | galloyl(-3)[galloyl(-6)]a-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 | -2.131945670588236 |
| Inchi | InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)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)OC[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)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