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[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

HCID 136359355
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Basic information

CAS
152542-70-6
Standard SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1
InChIKey
CTVQUVJPFDHBIP-NBNGAXDASA-N
Molecular formula
C43H32O19
Average molar mass
852.7 g/mol
Monoisotopic mass
852.15377879

Names & identifiers

Preferred name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
IUPAC
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

Names & synonyms

152542-70-6SCHEMBL432057DTXSID701098106(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl 1-[(2R,3R)-3,4-dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocycloheptene-8-carboxylate

Database identifiers

CAS
152542-70-6
PubChem CID
136359355
DTXSID
DTXSID701098106
Nikkaji
J852.577C

Properties

Computed structural properties

XLogP
5.2
Topological polar surface area
331 Ų
Hydrogen bond donors
12
Hydrogen bond acceptors
19
Rotatable bonds
8
Heavy atoms
62
Formal charge
0
Complexity
1,710

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