ChemSpider 2D Image | (2E,6E)-3,7-Dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)-2,6-octadien-1-yl trihydrogen diphosphate | C20H35N3O9P2S

(2E,6E)-3,7-Dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)-2,6-octadien-1-yl trihydrogen diphosphate

  • Molecular FormulaC20H35N3O9P2S
  • Average mass555.519 Da
  • Monoisotopic mass555.156921 Da
  • ChemSpider ID25050418
  • 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,6E)-3,7-Dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)-2,6-octadien-1-yl trihydrogen diphosphate [ACD/IUPAC Name]
(2E,6E)-3,7-Dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)-2,6-octadien-1-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
(2E,6E)-3,7-dimethyl-8-({5-[(3as,4S,6ar)-2-oxohexahydro-1H-thieno[3,4-D]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate
Diphosphoric acid, mono[(2E,6E)-8-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-3,7-dimethyl-2,6-octadien-1-yl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (2E,6E)-3,7-diméthyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}amino)-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
GBO

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 409.5±3.0 cm3

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