chempirical

Punicalagin

C48H28O30CAS 65995-63-31084.72 g/mol

Open in Covalent MOL file
OOOHOHOOHOHHOHOOOOOHOOHOHHOOHOOOHOHOOOHOHOHOOHO
AlcoholAldehydeEsterLactonePhenol

Properties

Molecular formula
C48H28O30
Molar mass
1084.72 g/mol
Exact mass
1084.0665 Da
logP
1.80Crippen estimate
Polar surface area
526.6 Ų
H-bond donors / acceptors
17 / 30
Rotatable bonds
2

Identifiers

CAS number
65995-63-3
SMILES
O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O
InChIKey
SKNLUADAGHCXKF-UHFFFAOYSA-N
InChI
InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2

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Names and synonyms

5 names
  • D-Glucose, cyclic 4,6-[(2S,2′S)-2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate]
  • D-Glucose, cyclic 4,6-[2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate), [2(S),4(S,S)]-
  • 2,20,1,23-(Epoxy[2]propene[1,2]diyl[3]ylidene)-11H,15H-tribenzo[g,i,q][1,5,12]trioxacyclononadecin, D-glucose deriv.
  • Dibenzo[f,h][1,4]dioxecin, D-glucose deriv.
  • D-Glucose, cyclic 4,6-[(S,S)-2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-[(S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate]

Work with Punicalagin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Punicalin65995-64-481 % similar Corilagin23094-69-142 % similar Hamamelitannin469-32-933 % similar Chebulagic acid23094-71-532 % similar 1,3,6-Trigalloyl glucose18483-17-532 % similar Geraniin60976-49-031 % similar Penta-O-galloyl-β-D-glucose14937-32-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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