chempirical

Geraniin

C41H28O27CAS 60976-49-0952.65 g/mol

Open in Covalent MOL file
OOOOOHOHOHHOOHOHOOOOHOHOOHOOHOOHOOOHHOHOO
AcetalAlcoholAlkeneEsterEtherKetoneLactonePhenol

Properties

Molecular formula
C41H28O27
Molar mass
952.65 g/mol
Exact mass
952.0818 Da
logP
-1.10Crippen estimate
Polar surface area
450.3 Ų
H-bond donors / acceptors
14 / 27
Rotatable bonds
2

Identifiers

CAS number
60976-49-0
SMILES
O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2C1=CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
InChIKey
JQQBXPCJFAKSPG-UHFFFAOYSA-N
InChI
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2

Weigh it out

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

Names and synonyms

3 names
  • β-D-Glucopyranose, cyclic 2→7:4→5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
  • Geraniin (b form)
  • NSC 359346

Work with Geraniin

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

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

Elsewhere

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