ChemSpider 2D Image | (3beta,5beta,17xi,19E)-19-(Carbamothioylhydrazono)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide | C30H45N3O9S

(3β,5β,17ξ,19E)-19-(Carbamothioylhydrazono)-3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide

  • Molecular FormulaC30H45N3O9S
  • Average mass623.758 Da
  • Monoisotopic mass623.287659 Da
  • ChemSpider ID7830978

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3β,5β,17ξ,19E)-19-(Carbamothioylhydrazono)-3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,17ξ,19E)-19-(Carbamothioylhydrazono)-3-[(6-desoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,17ξ,19E)-19-(Carbamothioylhydrazono)-3-[(6-désoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 19-[2-(aminothioxomethyl)hydrazinylidene]-3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-, (3β,5β,17ξ,19E)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 831.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.4±6.0 kJ/mol
Flash Point: 456.4±37.1 °C
Index of Refraction: 1.728
Molar Refractivity: 151.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 48.90
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 48.92
Polar Surface Area: 228 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 381.2±7.0 cm3

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