ChemSpider 2D Image | N~2~-(8-{[(3beta,5beta,8xi,9xi,14beta,16beta,17beta)-16-Acetoxy-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-8-oxooctanoyl)-N~5~-(diaminomethylene)ornithine | C40H60N4O10

N2-(8-{[(3β,5β,8ξ,9ξ,14β,16β,17β)-16-Acetoxy-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-8-oxooctanoyl)-N5-(diaminomethylene)ornithine

  • Molecular FormulaC40H60N4O10
  • Average mass756.925 Da
  • Monoisotopic mass756.430969 Da
  • ChemSpider ID9657

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

N2-(8-{[(3β,5β,8ξ,9ξ,14β,16β,17β)-16-Acetoxy-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-8-oxooctanoyl)-N5-(diaminomethylen)ornithin [German] [ACD/IUPAC Name]
N2-(8-{[(3β,5β,8ξ,9ξ,14β,16β,17β)-16-Acetoxy-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-8-oxooctanoyl)-N5-(diaminomethylene)ornithine [ACD/IUPAC Name]
N2-(8-{[(3β,5β,8ξ,9ξ,14β,16β,17β)-16-Acétoxy-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl]oxy}-8-oxooctanoyl)-N5-(diaminométhylène)ornithine [French] [ACD/IUPAC Name]
Octanoic acid, 8-[[1-carboxy-4-[(diaminomethylene)amino]butyl]amino]-8-oxo-, 1-[(3β,5β,8ξ,9ξ,14β,16β,17β)-16-(acetyloxy)-14-hydroxy-17-(2-oxo-2H-pyran-4-yl)androstan-3-yl] ester [ACD/Index Name]
4-18-00-02557 [Beilstein]
5-β-Bufa-20,22-dienolide, 3-β,14,16-β-trihydroxy-, 16-acetate, 3-N(sup 2)-esterwith N(sup 2)-(7-carboxyheptanoyl)-L-arginine
bufotoxin [Wiki]
Regularo-bufotoxin

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

BRN 0077579 [DBID]

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: 1.630
Molar Refractivity: 195.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.98
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 230 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 548.9±7.0 cm3

Click to predict properties on the Chemicalize site


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