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Home Other Building Blocks 1,3-O-Dicaffeoylquinic acid

1,3-O-Dicaffeoylquinic acid

CAS No.:
19870-46-3
Catalog Number:
AG00AP45
Molecular Formula:
C25H24O12
Molecular Weight:
516.4509
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$97
- +
5mg
≥98%
1 week
United States
$239
- +
10mg
≥98%
1 week
United States
$339
- +
25mg
≥98%
1 week
United States
$711
- +
Product Description
Catalog Number:
AG00AP45
Chemical Name:
1,3-O-Dicaffeoylquinic acid
CAS Number:
19870-46-3
Molecular Formula:
C25H24O12
Molecular Weight:
516.4509
MDL Number:
MFCD13196505
IUPAC Name:
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
InChI:
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChI Key:
YDDUMTOHNYZQPO-PSEXTPKNSA-N
SMILES:
O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
Properties
Complexity:
887  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
2  
Exact Mass:
516.127g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
516.455g/mol
Monoisotopic Mass:
516.127g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
211A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
[Simultaneous determination of 4 phenolic acids in cangerzi by ultra-performance liquid chromatography]. Yao xue xue bao = Acta pharmaceutica Sinica 20101201
Mass spectrometry of 1,3- and 1,5-dicaffeoylquinic acids. Journal of mass spectrometry : JMS 20040401
Structure-activity relationships: analogues of the dicaffeoylquinic and dicaffeoyltartaric acids as potent inhibitors of human immunodeficiency virus type 1 integrase and replication. Journal of medicinal chemistry 19990211
Dicaffeoylquinic and dicaffeoyltartaric acids are selective inhibitors of human immunodeficiency virus type 1 integrase. Antimicrobial agents and chemotherapy 19980101
Dicaffeoylquinic acid inhibitors of human immunodeficiency virus integrase: inhibition of the core catalytic domain of human immunodeficiency virus integrase. Molecular pharmacology 19961001
Properties