ChemSpider 2D Image | (2S,3R,4S)-2-(Hydroxymethyl)-4-[(11S,12S)-11-hydroxy-12-methyltetradecyl]-1-[(4-methylphenyl)sulfonyl]-3-azetidinol | C26H45NO5S

(2S,3R,4S)-2-(Hydroxymethyl)-4-[(11S,12S)-11-hydroxy-12-methyltetradecyl]-1-[(4-methylphenyl)sulfonyl]-3-azetidinol

  • Molecular FormulaC26H45NO5S
  • Average mass483.704 Da
  • Monoisotopic mass483.301849 Da
  • ChemSpider ID57614415
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3R,4S)-2-(Hydroxymethyl)-4-[(11S,12S)-11-hydroxy-12-methyltetradecyl]-1-[(4-methylphenyl)sulfonyl]-3-azetidinol [German] [ACD/IUPAC Name]
(2S,3R,4S)-2-(Hydroxymethyl)-4-[(11S,12S)-11-hydroxy-12-methyltetradecyl]-1-[(4-methylphenyl)sulfonyl]-3-azetidinol [ACD/IUPAC Name]
(2S,3R,4S)-2-(Hydroxyméthyl)-4-[(11S,12S)-11-hydroxy-12-méthyltétradécyl]-1-[(4-méthylphényl)sulfonyl]-3-azétidinol [French] [ACD/IUPAC Name]
2-Azetidineundecanol, 3-hydroxy-4-(hydroxymethyl)-1-[(4-methylphenyl)sulfonyl]-α-[(1S)-1-methylpropyl]-, (αS,2S,3R,4S)- [ACD/Index Name]
(2S,3R,4S)-2-[(11S,12S)-11-hydroxy-12-methyltetradecyl]-4-(hydroxymethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-ol
221217-34-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.1±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5853.11
ACD/KOC (pH 5.5): 17309.62
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5853.10
ACD/KOC (pH 7.4): 17309.60
Polar Surface Area: 106 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 431.6±3.0 cm3

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