Found 1 result

Search term: phthiocerol (Found by approved synonym)

ChemSpider 2D Image | phthiocerol | C31H64O3

phthiocerol

  • Molecular FormulaC31H64O3
  • Average mass484.838 Da
  • Monoisotopic mass484.485535 Da
  • ChemSpider ID26331528
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S,4R,9R,11S)-3-Methoxy-4-methyl-9,11-nonacosandiol [German] [ACD/IUPAC Name]
(3S,4R,9R,11S)-3-Methoxy-4-methyl-9,11-nonacosanediol [ACD/IUPAC Name]
(3S,4R,9R,11S)-3-Méthoxy-4-méthyl-9,11-nonacosanediol [French] [ACD/IUPAC Name]
9,11-Nonacosanediol, 3-methoxy-4-methyl-, (3S,4R,9R,11S)- [ACD/Index Name]
phthiocerol
(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
phthiocerol A
  • Miscellaneous
    • Chemical Class:

      A lipid-based glycol consisting of (3<stereo>S</stereo>,4<stereo>R</stereo>)-3-methoxy-4-methylnonacosane having (9<stereo>R</stereo>)- and (11<stereo>S</stereo>)-hydroxy substituents; a characteristi c constituent of the waxes of tubercule bacilli. ChEBI CHEBI:59240
      A lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristi; c constituent of the waxes of tubercule bacilli. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59240

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

Density: 0.9±0.1 g/cm3
Boiling Point: 575.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 301.7±24.6 °C
Index of Refraction: 1.466
Molar Refractivity: 150.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 1
ACD/LogP: 11.20
ACD/LogD (pH 5.5): 10.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 50 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 543.1±3.0 cm3

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