Tracheloside

C27H34O12CAS 33464-71-0550.56 g/mol

Open in Covalent MOL file
OOOHOOOHOHOHOOHOO
AcetalAlcoholEsterEtherLactone

Properties

Molecular formula
C27H34O12
Molar mass
550.56 g/mol
Exact mass
550.2050 Da
Melting point
176 °C (decomposes)
logP
-0.42Crippen estimate
Polar surface area
173.6 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
10
Stereocentres
S, S, S, R, S, S, Rin 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
33464-71-0
SMILES
COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIKey
LWYAMIUSVGPFKS-CGLYQLBNSA-N
InChI
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1

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Names and synonyms

5 names
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-, (3S,4S)-
  • 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-, (3S-cis)-
  • (3S,4S)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-2(3H)-furanone
  • 2-Hydroxyarctiin
  • 8′-Hydroxyarctigenin-4′-O-β-D-glucoside

Work with Tracheloside

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

Arctiin20362-31-663 % similar Glucovanillin494-08-651 % similar Phillyrin487-41-251 % similar Coniferin531-29-347 % similar (+)-Piresil-4-O-beta-D-glucopyraside69251-96-346 % similar Curculigoside A85643-19-245 % similar Rhapontigenin 3'-O-glucoside94356-22-645 % similar Scopolin531-44-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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