ChemSpider 2D Image | Digitin | C56H92O29

Digitin

  • Molecular FormulaC56H92O29
  • Average mass1229.312 Da
  • Monoisotopic mass1228.572388 Da
  • ChemSpider ID4976216
  • defined stereocentres - 38 of 38 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2a,3b,5a,15b,25R)-2,15-Dihydroxyspirostan-3-yl O-b-D-glucopyranosyl-(1®3)-O-b-D-galactopyranosyl-(1®2)-O-(b-D-xylopyranosyl-(1®3))-O-b-D-glucopyranosyl-(1®4)-b-D-galactopyranoside
(2α,3β,5α,15β,25R)-2,15-Dihydroxyspirostan-3-yl β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->;3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyran 
oside [ACD/IUPAC Name]
(2α,3β,5α,15β,25R)-2,15-Dihydroxyspirostan-3-yl β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->;3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside
(2α,3β,5α,15β,25R)-2,15-Dihydroxyspirostan-3-yl-β-D-glucopyranosyl-(1->3)-β-D-galactopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->;3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyran 
osid [German] [ACD/IUPAC Name]
11024-24-1 [RN]
234-255-6 [EINECS]
Digitin
Digitonin
IH2050050
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KOO5CM684H [DBID]
NSC23471 [DBID]
UNII-KOO5CM684H [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A spirostanyl glycoside that is digitogenin in which the 3-hydroxy group is substituted by a beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyran osyl-(1->4)-beta-D-galactopyranosyl group. It is a steroidal saponin isolated from the foxglove plant, Digitalis purpurea. It is used extensively as a mild non-ionic detergent for extracting proteins from membranes for structure and function studies. ChEBI CHEBI:27729

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 285.1±0.4 cm3
#H bond acceptors: 29
#H bond donors: 17
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 455 Å2
Polarizability: 113.0±0.5 10-24cm3
Surface Tension: 93.2±5.0 dyne/cm
Molar Volume: 772.6±5.0 cm3

Click to predict properties on the Chemicalize site






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