chempirical

Chebulinic acid

C41H32O27CAS 18942-26-2956.68 g/mol

Open in Covalent MOL file
OOHOOOOOHOHOHOOHOHOOHOOOOHOOHOHOOOOHOHOH
AcetalAlcoholCarboxylic acidEsterEtherLactonePhenol

Properties

Molecular formula
C41H32O27
Molar mass
956.68 g/mol
Exact mass
956.1131 Da
logP
0.02Crippen estimate
Polar surface area
447.1 Ų
H-bond donors / acceptors
13 / 26
Rotatable bonds
9
Stereocentres
S, R, R, S, R, S, Rin SMILES atom order

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
18942-26-2
SMILES
O=C(O)C[C@@H]1C(=O)O[C@H]2C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
InChIKey
YGVHOSGNOYKRIH-REKMSKHASA-N
InChI
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33?,34+,41-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2→2:4→1-ester with (2S)-[(3R,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
  • 7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin, β-D-glucopyranose deriv.
  • Eutannin
  • NSC 69862

Work with Chebulinic 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

Chebulagic acid23094-71-592 % similar Penta-O-galloyl-β-D-glucose14937-32-759 % similar 1,3,6-Trigalloyl glucose18483-17-549 % similar Geraniin60976-49-048 % similar Corilagin23094-69-148 % similar Chebulic acid23725-05-540 % similar Alpha-D-glucopyranose pentabenzoate22415-91-439 % similar Penta-O-benzoyl-alpha-D-mannopyranose41569-33-939 % similar

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

Elsewhere

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