ChemSpider 2D Image | 3-thiaoctanoyl-CoA | C28H48N7O17P3S2

3-thiaoctanoyl-CoA

  • Molecular FormulaC28H48N7O17P3S2
  • Average mass911.769 Da
  • Monoisotopic mass911.176086 Da
  • ChemSpider ID395540

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(Pentylsulfanyl)éthanethioate de S-{(9R)-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-1 ;1,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
3-thiaoctanoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4,8,13-trioxo-12,15-dithia-5,9-diazaeicos-1-yl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
S-{(9R)-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- diphosphaheptadecan-17-yl} (pentylsulfanyl)ethanethioate [ACD/IUPAC Name]
S-{(9R)-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- diphosphaheptadecan-17-yl}-(pentylsulfanyl)ethanthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(pentylsulfany)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
3-THIAOCTANOYL-COENZYME A
CS8
  • Miscellaneous

    • Chemical Class:

      A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (pentylsulfanyl)acetic acid. ChEBI CHEBI:41611

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 198.4±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -8.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 444 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 86.1±7.0 dyne/cm
Molar Volume: 519.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement