ChemSpider 2D Image | (5R,9S)-9-Formyl-13-isopropyl-5-methyl-2-({[(2R,6R)-6-methyl-4-(methylsulfonyl)-2-morpholinyl]oxy}methyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C26H39NO7S

(5R,9S)-9-Formyl-13-isopropyl-5-methyl-2-({[(2R,6R)-6-methyl-4-(methylsulfonyl)-2-morpholinyl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC26H39NO7S
  • Average mass509.655 Da
  • Monoisotopic mass509.244720 Da
  • ChemSpider ID8046655

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

(5R,9S)-9-Formyl-13-isopropyl-5-methyl-2-({[(2R,6R)-6-methyl-4-(methylsulfonyl)-2-morpholinyl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
(5R,9S)-9-Formyl-13-isopropyl-5-methyl-2-({[(2R,6R)-6-methyl-4-(methylsulfonyl)-2-morpholinyl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-8a-[[[(2R,6R)-6-methyl-4-(methylsulfonyl)-2-morpholinyl]oxy]methyl]-, (4S,7R)- [ACD/Index Name]
Acide (5R,9S)-9-formyl-13-isopropyl-5-méthyl-2-({[(2R,6R)-6-méthyl-4-(méthylsulfonyl)-2-morpholinyl]oxy}méthyl)tétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.4±6.0 kJ/mol
Flash Point: 337.8±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 41.56
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 387.9±5.0 cm3

Click to predict properties on the Chemicalize site


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