galloyl(-2)[galloyl(-3)][galloyl(-6)]a-Glc1Me
PubChem CID: 15813247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 300.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | True |
| Molecular Formula | C28H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITRFLIAWJCCQTF-ODFMKGCVSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 11.0 |
| Compound Name | galloyl(-2)[galloyl(-3)][galloyl(-6)]a-Glc1Me |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.112 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 650.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 650.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003652817391306 |
| Inchi | InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3/t18-,22-,23+,24-,28+/m1/s1 |
| Smiles | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients