ChemSpider 2D Image | N-[({(E)-[(3E,8xi,9xi,14xi)-17-Hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valylalanine | C31H45N3O6

N-[({(E)-[(3E,8ξ,9ξ,14ξ)-17-Hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valylalanine

  • Molecular FormulaC31H45N3O6
  • Average mass555.706 Da
  • Monoisotopic mass555.330811 Da
  • ChemSpider ID17463523

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 8 defined stereocentres

More details:

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

Alanine, N-[2-[[[(3E,8ξ,9ξ,14ξ)-17-hydroxypregn-4-en-20-yn-3-ylidene]amino]oxy]acetyl]valyl- [ACD/Index Name]
N-[({(E)-[(3E,8ξ,9ξ,14ξ)-17-Hydroxypregn-4-en-20-in-3-yliden]amino}oxy)acetyl]valylalanin [German] [ACD/IUPAC Name]
N-[({(E)-[(3E,8ξ,9ξ,14ξ)-17-Hydroxypregn-4-en-20-yn-3-ylidene]amino}oxy)acetyl]valylalanine [ACD/IUPAC Name]
N-[2-({(E)-[(3E,8ξ,9ξ,14ξ)-17-Hydroxyprégn-4-én-20-yn-3-ylidène]amino}oxy)acétyl]valylalanine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 150.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 14.07
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 434.7±7.0 cm3

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