chempirical

Chebulagic acid

C41H30O27CAS 23094-71-5954.66 g/mol

Open in Covalent MOL file
OHOOOOOOHOHOHOHOHOHOOOOHOHOHOOOOOOHOHOHO
AcetalAlcoholCarboxylic acidEsterEtherLactonePhenol

Properties

Molecular formula
C41H30O27
Molar mass
954.66 g/mol
Exact mass
954.0974 Da
Melting point
above 300 °C
logP
0.00Crippen estimate
Polar surface area
447.1 Ų
H-bond donors / acceptors
13 / 26
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
23094-71-5
SMILES
O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
InChIKey
HGJXAVROWQLCTP-UHFFFAOYSA-N
InChI
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)

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Names and synonyms

4 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), cyclic 2→2:4→1-ester with (2S)-2-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
  • 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), cyclic 2→5:4→1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
  • 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), cyclic 2→2:4→1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
  • 10,24-(Epoxymethano)-11H-dibenzo[8,9:10,11][1,6]dioxacyclododecino[2,3-d]pyrano[4,3,2-ij][2,6]benzodioxacycloundecin, β-D-glucopyranose deriv.

Work with Chebulagic acid

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

Chebulinic acid18942-26-292 % similar Corilagin23094-69-155 % similar Geraniin60976-49-054 % similar Penta-O-galloyl-β-D-glucose14937-32-753 % similar 1,3,6-Trigalloyl glucose18483-17-544 % similar Chebulic acid23725-05-540 % similar Alpha-D-glucopyranose pentabenzoate22415-91-436 % similar Penta-O-benzoyl-alpha-D-mannopyranose41569-33-936 % similar

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

Elsewhere

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