[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate

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Basic information

CAS: 86588-87-6
Standard SMILES: O=C(O[C@@H]1[C@@H](c2c(O)cc3c(c2O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](c2cc(O)c(O)c(O)c2)O3)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LXQFRGHXODSYNA-AEFLMXPHSA-N
Molecular formula: C44H34O22
Average molar mass: 914.7 g/mol
Monoisotopic mass: 914.15417271

Overview

[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate has been reported in Morella rubra with data available.

Names & identifiers

Preferred name: [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
IUPAC: [(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Names & synonyms

86588-87-6(2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-[4,6'-bichroman]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)CHEMBL159296DTXSID801292797(2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3'-diyl bis(3,4,5-trihydroxybenzoate)[(2R,3R)-6-[(2R,3R,4S)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate3,3a(2)-Di-O-galloylprodelphinidin B 5(2R,2'R,3R,3'R,4S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-[4,6'-bi-1-benzopyran]-3,3'-diyl bis(3,4,5-trihydroxybenzoate)

Database identifiers

CAS: 86588-87-6
PubChem CID: 467308
DTXSID: DTXSID801292797
ChEMBL: CHEMBL159296
Nikkaji: J895.721E

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 395 Å²
Hydrogen bond donors: 16
Hydrogen bond acceptors: 22
Rotatable bonds: 9
Heavy atoms: 66
Formal charge: 0
Complexity: 1,630

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Compound notes

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