(2S)-2-[(2R,3R,4R)-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid
PubChem CID: 10601311
Connections displayed (default: 10).
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| Topological Polar Surface Area | 258.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[(2R,3R,4R)-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H16O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRESSPOLWVWPPB-FPCVCCKLSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.17 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.42 |
| Compound Name | (2S)-2-[(2R,3R,4R)-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.049 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 496.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6367292857142868 |
| Inchi | InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)/t13-,14-,15-,16+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](C(=O)O[C@H]2[C@@H](C(=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 Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients