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1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)

HCID 475273
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Basic information

CAS
80856-39-9
Standard SMILES
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey
DPBVYZVSXAZMAY-UHFFFAOYSA-N
Molecular formula
C41H30O26
Average molar mass
938.7 g/mol
Monoisotopic mass
938.10253106

Overview

1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate) has been reported in Nuphar japonica, Phyllanthus emblica, and other organisms with data available.

Names & identifiers

Preferred name
1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)
IUPAC
[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate

Names & synonyms

1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo[j,l][1,4,8]trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)DTXSID6033299080856-39-9(6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl) 3,4,5-trihydroxybenzoate[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate1,2,3,16,17,18-Hexahydroxy-5,14-dioxo-5,7,8,11,12,14-hexahydro-10h-8,12-methanodibenzo(j,l)(1,4,8)trioxacyclotetradecine-10,11,19-triyl tris(3,4,5-trihydroxybenzoate)RefChem:214226DTXCID202840821,2,4-Tri-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-b-D-glucopyranose

Database identifiers

CAS
80856-39-9、88847-11-4
PubChem CID
475273
DTXSID
DTXSID60332990

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
444 Ų
Hydrogen bond donors
15
Hydrogen bond acceptors
26
Rotatable bonds
9
Heavy atoms
67
Formal charge
0
Complexity
1,770

Experimental & physicochemical properties

Melting Point235 - 237 °C
Physical DescriptionSolid

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

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Compound notes

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