ChemSpider 2D Image | 2-ene-Valproic acid CoA | C29H48N7O17P3S

2-ene-Valproic acid CoA

  • Molecular FormulaC29H48N7O17P3S
  • Average mass891.714 Da
  • Monoisotopic mass891.204041 Da
  • ChemSpider ID35031770

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-ene-Valproic acid CoA
9-{5-O-[{[{[(3S,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-2-propyl-2-pentenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho ;no-β-L-ribofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{[{[(3S,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-2-propyl-2-pentenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho ;no-β-L-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{[{[(3S,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(2E)-2-propyl-2-pentenoyl]sulfanyl}éthyl)imino]propyl}imino)-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phospho ;no-β-L-ribofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(3S,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(2E)-1-oxo-2-propyl-2-penten-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosp ;hinyl]-3-O-phosphono-β-L-ribofuranosyl]- [ACD/Index Name]
(2S)-4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(2E)-2-propylpent-2-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidi

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1147.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.3±3.0 kJ/mol
Flash Point: 647.6±37.1 °C
Index of Refraction: 1.673
Molar Refractivity: 195.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -7.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 425 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 81.7±7.0 dyne/cm
Molar Volume: 520.5±7.0 cm3

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