ChemSpider 2D Image | 1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol | C27H45N3O4S

1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol

  • Molecular FormulaC27H45N3O4S
  • Average mass507.729 Da
  • Monoisotopic mass507.313080 Da
  • ChemSpider ID9930675

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol [ACD/IUPAC Name]
1-Cyclohexyl-1,2,4-tridesoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norleucyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol [German] [ACD/IUPAC Name]
1-Cyclohexyl-1,2,4-tridésoxy-2-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-norleucyl)amino]-5-S-2-pyridinyl-5-thio-L-thréo-pentitol [French] [ACD/IUPAC Name]
L-threo-Pentitol, 1-cyclohexyl-1,2,4-trideoxy-2-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxohexyl]amino]-5-S-2-pyridinyl-5-thio- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 702.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.4±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7485.39
ACD/KOC (pH 5.5): 20622.65
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7508.39
ACD/KOC (pH 7.4): 20686.01
Polar Surface Area: 126 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 451.5±5.0 cm3

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