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3-O-Methylducheside A

3-O-Methylducheside A structure

CAS No:
62218-23-9
Formula:
C21H18O12
Chemical Name:
3-O-Methylducheside A
Synonyms:
3-O-Methylducheside A;3,3'-Di-O-methyl-4-O-(beta-D-xylopyranosyl)ellagic acid;3,3'-Di-O-methylellagic acid 4'-beta-O-xylopyranoside;3,3'-Di-O-methylellagic acid 4'-O-beta-D-xylopyranoside;2-Hydroxy-3,8-dimethoxy-7-(β-D-xylopyranosyloxy)-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione;3,3′-Di-O-methyl-4-O-((β-D-xylopyranosyl)ellagic acid;3,3‘-Di-O-methylellagic acid 4‘-xylopyranoside
Categories:
Natural Products > Phenols

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3-O-Methylducheside A Basic Attributes

Molecular Weight：

462.4

Exact Mass：

462.079834

Characteristics

PSA：

178.26000

XLogP3：

1.20

Density：

1.7±0.1 g/cm3

Melting Point：

227-229 °C (decomp)

Boiling Point：

843.5±65.0 °C at 760 mmHg

Flash Point：

299.7±27.8 °C

Refractive Index：

1.714

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

Drug Information

MeSH Entry Terms：

3,3'-di-O-methylellagic acid 4'-O-beta-D-xylopyranoside

Computed Properties

Molecular Weight:462.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:4
Exact Mass:462.07982601
Monoisotopic Mass:462.07982601
Topological Polar Surface Area:170
Heavy Atom Count:33
Complexity:776
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes