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ChemSpider 2D Image | N-{4-[(4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-dioxan-2-yl]benzyl}-8-quinolinesulfonamide | C34H39N3O6S

N-{4-[(4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-dioxan-2-yl]benzyl}-8-quinolinesulfonamide

  • Molecular FormulaC34H39N3O6S
  • Average mass617.755 Da
  • Monoisotopic mass617.255981 Da
  • ChemSpider ID5112309
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

8-Quinolinesulfonamide, N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]- [ACD/Index Name]
N-{4-[(4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-dioxan-2-yl]benzyl}-8-chinolinsulfonamid [German] [ACD/IUPAC Name]
N-{4-[(4R,5R,6S)-4-[4-(Hydroxyméthyl)phényl]-6-{[(2S)-2-(hydroxyméthyl)-1-pyrrolidinyl]méthyl}-5-méthyl-1,3-dioxan-2-yl]benzyl}-8-quinoléinesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(4R,5R,6S)-4-[4-(Hydroxymethyl)phenyl]-6-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-dioxan-2-yl]benzyl}-8-quinolinesulfonamide [ACD/IUPAC Name]

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

DIOX1_000699 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 454.0±37.1 °C
Index of Refraction: 1.626
Molar Refractivity: 170.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.39
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 94.25
Polar Surface Area: 130 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 481.3±3.0 cm3

Click to predict properties on the Chemicalize site






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