ChemSpider 2D Image | (3R,4S,4aS,9bS)-4-Hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-3-{[2-(1H-indol-2-yl)ethyl]({[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy}acetyl)amino}-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan -1-carboxamide | C39H51N3O8

(3R,4S,4aS,9bS)-4-Hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-3-{[2-(1H-indol-2-yl)ethyl]({[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy}acetyl)amino}-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan -1-carboxamide

  • Molecular FormulaC39H51N3O8
  • Average mass689.838 Da
  • Monoisotopic mass689.367615 Da
  • ChemSpider ID5154376

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,4S,4aS,9bS)-4-Hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-3-{[2-(1H-indol-2-yl)ethyl]({[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy}acetyl)amino}-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan -1-carboxamid [German] [ACD/IUPAC Name]
(3R,4S,4aS,9bS)-4-Hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-3-{[2-(1H-indol-2-yl)ethyl]({[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy}acetyl)amino}-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan -1-carboxamide [ACD/IUPAC Name]
(3R,4S,4aS,9bS)-4-Hydroxy-N-(2-hydroxyéthyl)-8-(hydroxyméthyl)-3-{[2-(1H-indol-2-yl)éthyl](2-{[(1S,2R,5S)-2-isopropyl-5-méthylcyclohexyl]oxy}acétyl)amino}-6-méthoxy-3,4,4a,9b-tétrahydrodibenzo[b,d]fur ane-1-carboxamide [French] [ACD/IUPAC Name]
1-Dibenzofurancarboxamide, 3,4,4a,9b-tetrahydro-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-3-[[2-(1H-indol-2-yl)ethyl][2-[[(1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]acetyl]amino]-6-metho xy-, (3R,4S,4aS,9bS)- [ACD/Index Name]
SAH1_005484

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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.9±3.0 kJ/mol
Flash Point: 513.1±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 189.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 596.92
ACD/KOC (pH 5.5): 3377.56
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 596.92
ACD/KOC (pH 7.4): 3377.55
Polar Surface Area: 154 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 524.9±5.0 cm3

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