(2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 100924966
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C23H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLHBTRPTHKBXEO-YKZCJQPKSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -4.246 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.686 |
| Compound Name | (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.24036888888889 |
| Inchi | InChI=1S/C23H20O13/c1-8(24)33-21-19(30)18(29)20(22(31)32)36-23(21)34-10-5-13(27)17-14(28)7-15(35-16(17)6-10)9-2-3-11(25)12(26)4-9/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19-,20-,21+,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)C(=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Source_db:cmaup_ingredients