ChemSpider 2D Image | S-{(E)-2-[(N-{(2R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6lambda~5~,8lambda~5~,14lambda~5~-triphosphatetradecan-1- oyl}-beta-alanyl)amino]vinyl} (2E,4E)-2,4-hexadienethioate | C27H40N7O17P3S

S-{(E)-2-[(N-{(2R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6λ5,8λ5,14λ5-triphosphatetradecan-1- oyl}-β-alanyl)amino]vinyl} (2E,4E)-2,4-hexadienethioate

  • Molecular FormulaC27H40N7O17P3S
  • Average mass859.630 Da
  • Monoisotopic mass859.141418 Da
  • ChemSpider ID61714924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,4E)-2,4-Hexadiènethioate de S-{(E)-2-[(N-{(2R,11S)-11-[(1R)-1-(6-amino-9H-purin-9-yl)-2-oxoéthoxy]-2,6,8,14,14-pentahydroxy-3,3-diméthyl-6,8,14-trioxydo-5,7,9,13-tetraoxa-6λ5,8λ5,14l ambda5-triphosphatetradecan-1-oyl}-β-alanyl)amino]vinyle} [French] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiènethioate de S-{(E)-2-[(N-{(2R,6R,8R,11S)-11-[(1R)-1-(6-amino-9H-purin-9-yl)-2-oxoéthoxy]-2,6,8,14,14-pentahydroxy-3,3-diméthyl-6,8,14-trioxydo-5,7,9,13-tetraoxa-6λ5,8λ 5,14λ5-triphosphatetradecan-1-oyl}-β-alanyl)amino]vinyle} [French] [ACD/IUPAC Name]
2,4-Hexadienethioic acid, S-[(E)-2-[[3-[[(2R)-4-[[(R)-[[(R)-[(2S)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-(phosphonooxy)propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]-2-hydroxy-3,3-dime thyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethenyl] ester, (2E,4E)- [ACD/Index Name]
2,4-Hexadienethioic acid, S-[(E)-2-[[3-[[(2R)-4-[[[[[(2S)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-(phosphonooxy)propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]-2-hydroxy-3,3-dimethyl-1-o xobutyl]amino]-1-oxopropyl]amino]ethenyl] ester, (2E,4E)- [ACD/Index Name]
S-{(E)-2-[(N-{(2R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6λ5,8λ5,14λ5-triphosphatetradecan-1- oyl}-β-alanyl)amino]vinyl} (2E,4E)-2,4-hexadienethioate [ACD/IUPAC Name]
S-{(E)-2-[(N-{(2R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6λ5,8λ5,14λ5-triphosphatetradecan-1- oyl}-β-alanyl)amino]vinyl}-(2E,4E)-2,4-hexadienthioat [German] [ACD/IUPAC Name]
S-{(E)-2-[(N-{(2R,6R,8R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6λ5,8λ5,14λ5-triphosphatetrade
 can-1-oyl}-β-alanyl)amino]vinyl} (2E,4E)-2,4-hexadienethioate [ACD/IUPAC Name]
S-{(E)-2-[(N-{(2R,6R,8R,11S)-11-[(1R)-1-(6-Amino-9H-purin-9-yl)-2-oxoethoxy]-2,6,8,14,14-pentahydroxy-3,3-dimethyl-6,8,14-trioxido-5,7,9,13-tetraoxa-6λ5,8λ5,14λ5-triphosphatetrade
 can-1-oyl}-β-alanyl)amino]vinyl}-(2E,4E)-2,4-hexadienthioat [German] [ACD/IUPAC Name]
hexanoyl-coenzyme A
HXC

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: 1.649
Molar Refractivity: 188.6±0.5 cm3
#H bond acceptors: 24
#H bond donors: 9
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -8.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 415 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 80.2±7.0 dyne/cm
Molar Volume: 517.9±7.0 cm3

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