chempirical

Genipin gentiobioside

C23H34O15CAS 29307-60-6550.51 g/mol

Open in Covalent MOL file
OOOOOOOOHOHOHHOOHHOHOOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C23H34O15
Molar mass
550.51 g/mol
Exact mass
550.1898 Da
logP
-4.40Crippen estimate
Polar surface area
234.3 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
8
Stereocentres
S, S, R, R, R, S, S, R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
29307-60-6
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey
FYZYXYLPBWLLGI-AUOPOVQUSA-N
InChI
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4aα,5,7aα-tetrahydro-7-(hydroxymethyl)-, methyl ester
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7aα)]-
  • Glucopyranoside, genipin-1 6-O-β-D-glucopyranosyl-, β-D-
  • Genipin 1-β-gentiobioside
  • Genipin 1-O-gentiobioside
  • Genipin 1-β-D-gentiobioside
  • Genipin 1-O-β-D-gentiobioside
  • Genipin 1-gentiobioside
  • Genipin 1-O-β-D-isomalltoside

Work with Genipin gentiobioside

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

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

Elsewhere

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