chempirical

Punicalin

C34H22O22CAS 65995-64-4782.53 g/mol

Open in Covalent MOL file
OHOHOOOOHOHOHOHOHOOHOOHOOHOHOOHOOHO
AlcoholAldehydeEsterLactonePhenol

Properties

Molecular formula
C34H22O22
Molar mass
782.53 g/mol
Exact mass
782.0603 Da
logP
-0.14Crippen estimate
Polar surface area
393.1 Ų
H-bond donors / acceptors
13 / 22
Rotatable bonds
3

Identifiers

CAS number
65995-64-4
SMILES
O=CC(O)C(O)C1OC(=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
GXGFDWGVOITBNW-UHFFFAOYSA-N
InChI
InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2

Weigh it out

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

Names and synonyms

3 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]]
  • 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.
  • [1]Benzopyrano[5,4,3-cde][1]benzopyran, D-glucose deriv.

Work with Punicalin

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

Punicalagin65995-63-381 % similar Corilagin23094-69-145 % similar 1,3,6-Trigalloyl glucose18483-17-535 % similar Hamamelitannin469-32-933 % similar Chebulagic acid23094-71-532 % similar Geraniin60976-49-031 % similar Penta-O-galloyl-β-D-glucose14937-32-730 % similar

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

Elsewhere

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