ChemSpider 2D Image | 3-oxo-5,6-dehydrosuberyl-CoA | C29H44N7O20P3S

3-oxo-5,6-dehydrosuberyl-CoA

  • Molecular FormulaC29H44N7O20P3S
  • Average mass935.681 Da
  • Monoisotopic mass935.157471 Da
  • ChemSpider ID59695454
  • 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

3-oxo-5,6-dehydrosuberyl-CoA
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-7-Carboxy-3-oxo-5-heptenoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosi n3'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-7-Carboxy-3-oxo-5-heptenoyl]sulfanyl}ethyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosi ne 3'-(dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-4-({(3Z)-3-[(2-{[(5E)-7-Carboxy-3-oxo-5-heptenoyl]sulfanyl}éthyl)imino]-3-hydroxypropyl}imino)-3,4-dihydroxy-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosi ne-3'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(3R,4Z)-4-[[(3Z)-3-[[2-[[(5E)-7-carboxy-1,3-dioxo-5-hepten-1-yl]thio]ethyl]imino]-3-hydroxypropyl]imino]-3,4-dihydroxy-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphiny l]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA
(5Z)-7-carboxy-3-oxohept-5-enoyl-CoA

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1242.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.9±3.0 kJ/mol
Flash Point: 704.9±37.1 °C
Index of Refraction: 1.697
Molar Refractivity: 198.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -10.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 480 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 93.3±7.0 dyne/cm
Molar Volume: 513.8±7.0 cm3

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