Genipin gentiobioside

C23H34O15CAS 29307-60-6550.51 g/mol

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OOOOOOOOHOHOHOHOHOHHOHO
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

Hazards

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

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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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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