ChemSpider 2D Image | Methyl N-[({(E)-[(3E)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]histidinate | C30H40N4O5

Methyl N-[({(E)-[(3E)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]histidinate

  • Molecular FormulaC30H40N4O5
  • Average mass536.662 Da
  • Monoisotopic mass536.299866 Da
  • ChemSpider ID17467792
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres


More details:






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

Histidine, N-[2-[[[(3E)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino]oxy]acetyl]-, methyl ester [ACD/Index Name]
Methyl N-[({(E)-[(3E)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]histidinate [ACD/IUPAC Name]
Methyl-N-[({(E)-[(3E)-17-hydroxypregn-4-en-20-in-3-yliden]amino}oxy)acetyl]histidinat [German] [ACD/IUPAC Name]
N-[2-({(E)-[(3E)-17-Hydroxyprégn-4-én-20-yn-3-ylidène]amino}oxy)acétyl]histidinate de méthyle [French] [ACD/IUPAC Name]
C30H40N4O5

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 146.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 17.36
ACD/KOC (pH 5.5): 119.62
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 245.83
ACD/KOC (pH 7.4): 1693.58
Polar Surface Area: 126 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 408.5±7.0 cm3

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