ChemSpider 2D Image | cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA | C31H50N7O17P3S

cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA

  • Molecular FormulaC31H50N7O17P3S
  • Average mass917.752 Da
  • Monoisotopic mass917.219666 Da
  • ChemSpider ID10128263

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z)-2,6-Diméthyl-5-méthylène-2-heptènethioate de S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5-dioxydo-2, ;4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[4-[[3-[[2-[[(2Z)-2,6-dimethyl-5-methylene-1-oxo-2-hepten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'- (dihydrogen phosphate) [ACD/Index Name]
cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} (2Z)-2,6-dimethyl-5-methylene-2-heptenethioate [ACD/IUPAC Name]
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl}-(2Z)-2,6-dimethyl-5-methylen-2-heptenthioat [German] [ACD/IUPAC Name]

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

C11946 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 203.9±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -8.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 80.8±0.5 10-24cm3
Surface Tension: 76.1±7.0 dyne/cm
Molar Volume: 550.8±7.0 cm3

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