chempirical

Picroside I

C24H28O11CAS 27409-30-9492.48 g/mol

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AcetalAlcoholAlkeneEpoxideEsterEther

Properties

Molecular formula
C24H28O11
Molar mass
492.48 g/mol
Exact mass
492.1632 Da
logP
-1.33Crippen estimate
Polar surface area
167.7 Ų
H-bond donors / acceptors
5 / 11
Rotatable bonds
7
Stereocentres
R, S, S, R, S, S, S, S, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
27409-30-9
SMILES
O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
XZGPUOQGERGURE-LUVHZPKESA-N
InChI
InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 6′-Cinnamoylcatalpol
  • β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-[(2E)-3-phenyl-2-propenoate]
  • β-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-(3-phenyl-2-propenoate), [1aS-[1aα,1bβ,2β(E),5aβ,6β,6aα]]-

Work with Picroside I

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

Catalpol2415-24-960 % similar Picroside ii39012-20-948 % similar Harpagoside19210-12-944 % similar 3′,6-Disinapoylsucrose139891-98-843 % similar Calceolarioside B105471-98-541 % similar Isobutyl cinnamate122-67-840 % similar Tiliroside20316-62-537 % similar Rosarin84954-93-836 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook