chempirical

Picroside ii

C23H28O13CAS 39012-20-9512.46 g/mol

Open in Covalent MOL file
OOOOOOOHOHHOHOOHOHO
AcetalAlcoholAlkeneEpoxideEsterEtherPhenol

Properties

Molecular formula
C23H28O13
Molar mass
512.46 g/mol
Exact mass
512.1530 Da
logP
-2.01Crippen estimate
Polar surface area
197.1 Ų
H-bond donors / acceptors
6 / 13
Rotatable bonds
7

Identifiers

CAS number
39012-20-9
SMILES
COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O
InChIKey
AKNILCMFRRDTEY-UHFFFAOYSA-N
InChI
InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • Oxireno[4,5]cyclopenta[1,2-c]pyran, β-D-glucopyranoside deriv.
  • β-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl
  • β-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aα,1bβ,2β,5aβ,6β,6aα)]-
  • (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-[(4-hydroxy-3-methoxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside
  • 6-Vanilloylcatalpol
  • Vanilloyl catalpol
  • Ampicoside
  • Kutkin II

Work with Picroside ii

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

Catalpol2415-24-954 % similar Picroside I27409-30-948 % similar Cistanoside A93236-42-140 % similar Jionoside B1120406-37-339 % similar 3′,6-Disinapoylsucrose139891-98-839 % similar Gardenoside24512-62-738 % similar Cornuside131189-57-638 % similar Monotropein5945-50-637 % similar

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

Elsewhere

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