chempirical

Corilagin

C27H22O18CAS 23094-69-1634.46 g/mol

Open in Covalent MOL file
OOOOOOHOHOHOHOHOHOOOHOHHOOHOH
AcetalAlcoholEsterEtherLactonePhenol

Properties

Molecular formula
C27H22O18
Molar mass
634.46 g/mol
Exact mass
634.0806 Da
Melting point
206–207 °C
logP
-0.30Crippen estimate
Polar surface area
310.7 Ų
H-bond donors / acceptors
11 / 18
Rotatable bonds
2

Identifiers

CAS number
23094-69-1
SMILES
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1
InChIKey
TUSDEZXZIZRFGC-UHFFFAOYSA-N
InChI
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)
  • Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxydiphenate) 1-gallate, β-D-
  • β-D-Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (R)-
  • 8,12-Methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin, β-D-glucopyranose deriv.
  • Corillagin

Work with Corilagin

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

1,3,6-Trigalloyl glucose18483-17-582 % similar Penta-O-galloyl-β-D-glucose14937-32-763 % similar Chebulagic acid23094-71-555 % similar Geraniin60976-49-051 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-551 % similar Chebulinic acid18942-26-248 % similar Punicalin65995-64-445 % similar Isobutyl gallate3856-05-144 % similar

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

Elsewhere

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