ChemSpider 2D Image | (3beta,5beta,19E)-19-[(Cyanomethyl)imino]-3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide | C32H46N2O8

(3β,5β,19E)-19-[(Cyanomethyl)imino]-3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC32H46N2O8
  • Average mass586.716 Da
  • Monoisotopic mass586.325439 Da
  • ChemSpider ID17463660

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 12 defined stereocentres

More details:

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

(3β,5β,19E)-19-[(Cyanmethyl)imino]-3-[(2,6-didesoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,19E)-19-[(Cyanomethyl)imino]-3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,19E)-19-[(Cyanométhyl)imino]-3-[(2,6-didésoxy-3-O-méthylhexopyranosyl)oxy]-5,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 19-[(cyanomethyl)imino]-3-[(2,6-dideoxy-3-O-methylhexopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β,19E)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 775.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.7±6.0 kJ/mol
Flash Point: 423.0±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 150.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.11
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.53
Polar Surface Area: 151 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 411.1±7.0 cm3

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