galloyl(-2)[galloyl(-3)][galloyl(-6)]Glc-O-galloyl
PubChem CID: 90886198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 377.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | True |
| Molecular Formula | C34H28O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RATQVALKDAUZBW-KMNHUKDVSA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 13.0 |
| Compound Name | galloyl(-2)[galloyl(-3)][galloyl(-6)]Glc-O-galloyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.107 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 788.107 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.15221405714286 |
| Inchi | InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients