chempirical

Feretoside

C17H24O11CAS 27530-67-2404.37 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C17H24O11
Molar mass
404.37 g/mol
Exact mass
404.1319 Da
logP
-3.26Crippen estimate
Polar surface area
175.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
5
Stereocentres
S, S, R, S, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
27530-67-2
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12
InChIKey
WSGPLSDARZNMCW-LPGRTNKPSA-N
InChI
InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Scandoside, methyl ester
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,5R,7aS)-
  • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,5α,7aα)]-
  • 6β-Hydroxygeniposide

Work with Feretoside

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

Geniposide24512-63-872 % similar Genipin gentiobioside29307-60-665 % similar Verbenalin548-37-858 % similar Loganin18524-94-257 % similar Morroniside25406-64-857 % similar Aucubin479-98-156 % similar Asperuloside14259-45-155 % similar Barlerin57420-46-955 % similar

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

Same formula

Gardenoside24512-62-7 Secoxyloganin58822-47-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook