[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate
PubChem CID: 162828954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KADKXVJIVUMMCE-VBLNFAOOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.481 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.12 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5423508857142867 |
| Inchi | InChI=1S/C21H22O14/c1-32-21-17(29)16(28)15(27)12(34-21)6-33-20(31)8-2-3-9(22)18(13(8)25)35-19(30)7-4-10(23)14(26)11(24)5-7/h2-5,12,15-17,21-29H,6H2,1H3/t12-,15-,16+,17-,21-/m1/s1 |
| Smiles | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=C(C(=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients