ChemSpider 2D Image | (3beta)-3-{[5-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)-5-oxopentanoyl]oxy}-14-hydroxybufa-4,20,22-trienolide | C35H50N4O8

(3β)-3-{[5-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)-5-oxopentanoyl]oxy}-14-hydroxybufa-4,20,22-trienolide

  • Molecular FormulaC35H50N4O8
  • Average mass654.794 Da
  • Monoisotopic mass654.362854 Da
  • ChemSpider ID8185091

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-3-{[5-({(1S)-1-Carboxy-4-[(diaminomethylen)amino]butyl}amino)-5-oxopentanoyl]oxy}-14-hydroxybufa-4,20,22-trienolid [German] [ACD/IUPAC Name]
(3β)-3-{[5-({(1S)-1-Carboxy-4-[(diaminomethylene)amino]butyl}amino)-5-oxopentanoyl]oxy}-14-hydroxybufa-4,20,22-trienolide [ACD/IUPAC Name]
(3β)-3-{[5-({(1S)-1-Carboxy-4-[(diaminométhylène)amino]butyl}amino)-5-oxopentanoyl]oxy}-14-hydroxybufa-4,20,22-triénolide [French] [ACD/IUPAC Name]
Bufa-4,20,22-trienolide, 3-[[5-[[(1S)-1-carboxy-4-[(diaminomethylene)amino]butyl]amino]-1,5-dioxopentyl]oxy]-14-hydroxy-, (3β)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 170.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 204 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 58.2±7.0 dyne/cm
Molar Volume: 466.1±7.0 cm3

Click to predict properties on the Chemicalize site


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