[(2R,3R,4R,5S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 53233246
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| Compound Synonyms | CHEMBL1933685, SCHEMBL15389636 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C20H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMAVXTZPBCNESC-MJSCVDMRSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.936 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.039 |
| Compound Name | [(2R,3R,4R,5S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3682663090909095 |
| Inchi | InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)26)19(29)32-6-14-17(28)18(13(25)5-31-14)33-20(30)8-3-11(23)16(27)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17+,18+/m0/s1 |
| Smiles | C1[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)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all