ChemSpider 2D Image | DIGITALIN | C36H56O14

DIGITALIN

  • Molecular FormulaC36H56O14
  • Average mass712.821 Da
  • Monoisotopic mass712.367004 Da
  • ChemSpider ID390432
  • defined stereocentres - 19 of 19 defined stereocentres


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

(3b,5b,16b)-3-[(6-Deoxy-4-O-b-D-glucopyranosyl-3-O-methyl-b-D-galactopyranosyl)oxy]-14,16-dihydroxy-card-20(22)-enolide
(3β,5β,16β)-3-{[6-Deoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-β-D-galactopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,16β)-3-{[6-Desoxy-4-O-(β-D-glucopyranosyl)-3-O-methyl-β-D-galactopyranosyl]oxy}-14,16-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-3-{[6-Désoxy-4-O-(β-D-glucopyranosyl)-3-O-méthyl-β-D-galactopyranosyl]oxy}-14,16-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
212-036-6 [EINECS]
752-61-4 [RN]
Card-20(22)-enolide, 3-[(6-deoxy-4-O-β-D-glucopyranosyl-3-O-methyl-β-D-galactopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)- [ACD/Index Name]
Diginorgin
DIGITALIN
Digitalinum True
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08862 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 889.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.8±6.0 kJ/mol
Flash Point: 273.6±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.62
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.62
Polar Surface Area: 214 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 501.2±5.0 cm3

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