ChemSpider 2D Image | (1S,4R)-4,7,7-Trimethyl-3-oxo-N-(4-{[(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamoyl}phenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide | C37H40N2O8S

(1S,4R)-4,7,7-Trimethyl-3-oxo-N-(4-{[(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamoyl}phenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC37H40N2O8S
  • Average mass672.787 Da
  • Monoisotopic mass672.250549 Da
  • ChemSpider ID8755724

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,4R)-4,7,7-Trimethyl-3-oxo-N-(4-{[(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamoyl}phenyl)-2-oxabicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
(1S,4R)-4,7,7-Trimethyl-3-oxo-N-(4-{[(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamoyl}phenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
(1S,4R)-4,7,7-Triméthyl-3-oxo-N-(4-{[(7S)-1,2,3-triméthoxy-10-(méthylsulfanyl)-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-7-yl]carbamoyl}phényl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-3-oxo-N-[4-[[[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]amino]carbonyl]phenyl]-, (1S,4R)- [ACD/Index 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: 960.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.0±3.0 kJ/mol
Flash Point: 534.6±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 180.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.54
ACD/KOC (pH 5.5): 1698.82
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.54
ACD/KOC (pH 7.4): 1698.82
Polar Surface Area: 155 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 498.8±5.0 cm3

Click to predict properties on the Chemicalize site


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