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827322-48-5 molecular structure
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(2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid

ChemBase ID: 127564
Molecular Formular: C26H20O10
Molecular Mass: 492.431
Monoisotopic Mass: 492.10564684
SMILES and InChIs

SMILES:
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)c1cc2cc(c(cc2c(c1)c1ccc(c(c1)O)O)O)O)O)O
Canonical SMILES:
OC(=O)[C@H](OC(=O)c1cc2cc(O)c(cc2c(c1)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O
InChI:
InChI=1S/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/t24-/m1/s1
InChIKey:
DHZIDIIBBCIIEG-XMMPIXPASA-N

Cite this record

CBID:127564 http://www.chembase.cn/molecule-127564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid
IUPAC Traditional name
(2R)-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyloxy]propanoic acid
Synonyms
Globoidnan A
CAS Number
827322-48-5
PubChem SID
162221883
PubChem CID
3013628
71308208
Chemspider ID
26333277
Wikipedia Title
Globoidnan_A

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.208667  H Acceptors
H Donor LogD (pH = 5.5) 2.22567 
LogD (pH = 7.4) 1.0283278  Log P 4.4951067 
Molar Refractivity 126.7526 cm3 Polarizability 50.632233 Å3
Polar Surface Area 184.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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