Basic information
- CAS
307318-06-5- Standard SMILES
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
YIQGOIVRQGYHKC-GXKMNUNHSA-O- Molecular formula
- C42H47O23+
- Average molar mass
- 919.8 g/mol
- Monoisotopic mass
- 919.25081274
Names & identifiers
- Preferred name
- 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(I(2)-D-glucopyranosyloxy)-7-hydroxy-3-[[2-O-[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-I(2)-D-glucopyranosyl]-I(2)-D-glucopyranosyl]oxy]-
- IUPAC
- [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Names & synonyms
DTXSID1010988891-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5-(I(2)-D-glucopyranosyloxy)-7-hydroxy-3-[[2-O-[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-I(2)-D-glucopyranosyl]-I(2)-D-glucopyranosyl]oxy]-307318-06-5
Database identifiers
- CAS
307318-06-5- PubChem CID
- 165366124
- DTXSID
DTXSID101098889
Properties
Computed structural properties
- Topological polar surface area
- 366 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 14
- Heavy atoms
- 65
- Formal charge
- 1
- Complexity
- 1,540
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…