ChemSpider 2D Image | 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-3lambda~5~,5lambda~5~- diphosphaheptadecan-17-yl} 6-{(1S,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanethioate | C37H60N7O18P3S

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} 6-{(1S,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanethioate

  • Molecular FormulaC37H60N7O18P3S
  • Average mass1015.895 Da
  • Monoisotopic mass1015.292847 Da
  • ChemSpider ID30791950

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

6-{(1S,2S)-3-Oxo-2-[(2Z)-2-pentén-1-yl]cyclopentyl}hexanethioate 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-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[1-oxo-6-[(1S,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl]hexyl]thio]ethyl]amino]propyl]amino]butoxy]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} 6-{(1S,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanethioate [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}-6-{(1S,2S)-3-oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}hexanthioat [German] [ACD/IUPAC Name]
(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA
(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-coenzyme A
6-{(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}hexanoyl-CoA
6-{(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}hexanoyl-coenzyme A
OPC-6-CoA
OPC-6-coenzyme A
  • Miscellaneous

    • Chemical Class:

      An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9<stereo>S</stereo>,13<stereo>S</stereo>)-1a,1b-dinor-10,11-dihydro- 12-oxo-15-phytoenoic acid. ChEBI CHEBI:139105
      An oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid. ChEBI CHEBI:139105

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 230.4±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -7.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 77.2±7.0 dyne/cm
Molar Volume: 618.0±7.0 cm3

Click to predict properties on the Chemicalize site


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