Basic information
- CAS
189890-19-5- Standard SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3C(O)c4c(O)cc(O)cc4OC3c3cc(O)c(O)c(O)c3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O- InChIKey
VATAEGUJSMJIQD-QYSQCMQUSA-N- Molecular formula
- C27H34O18
- Average molar mass
- 646.5 g/mol
- Monoisotopic mass
- 646.17451423
Names & identifiers
- Preferred name
- 3,4-Dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 4-O-I(2)-D-galactopyranosyl-I(2)-D-glucopyranoside
- IUPAC
- 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
Names & synonyms
DTXSID501104753189890-19-53,4-Dihydro-4,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 4-O-I(2)-D-galactopyranosyl-I(2)-D-glucopyranoside
Database identifiers
- CAS
189890-19-5- PubChem CID
- 165367014
- DTXSID
DTXSID501104753
Properties
Computed structural properties
- XLogP
- -3.8
- Topological polar surface area
- 309 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 951
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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