ChemSpider 2D Image | (2R,3aR,10Z,11aS,12aS,13E,14aR)-N-(Cyclopropylsulfonyl)-14-hydroxy-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4-oxo-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodecahydrocyc lopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboximidic acid | C38H47N5O7S2

(2R,3aR,10Z,11aS,12aS,13E,14aR)-N-(Cyclopropylsulfonyl)-14-hydroxy-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4-oxo-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodecahydrocyc lopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboximidic acid

  • Molecular FormulaC38H47N5O7S2
  • Average mass749.939 Da
  • Monoisotopic mass749.291687 Da
  • ChemSpider ID57261068

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3aR,10Z,11aS,12aS,13E,14aR)-N-(Cyclopropylsulfonyl)-14-hydroxy-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-chinolinyl]oxy}-5-methyl-4-oxo-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodecahydrocyc lopenta[c]cyclopropa[g][1,6]diazacyclotetradecin-12a(1H)-carboximidsäure [German] [ACD/IUPAC Name]
(2R,3aR,10Z,11aS,12aS,13E,14aR)-N-(Cyclopropylsulfonyl)-14-hydroxy-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-5-methyl-4-oxo-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodecahydrocyc lopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboximidic acid [ACD/IUPAC Name]
Acide (2R,3aR,10Z,11aS,12aS,13E,14aR)-N-(cyclopropylsulfonyl)-14-hydroxy-2-{[2-(4-isopropyl-1,3-thiazol-2-yl)-7-méthoxy-8-méthyl-4-quinoléinyl]oxy}-5-méthyl-4-oxo-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodécah ydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotétradécine-12a(1H)-carboximidique [French] [ACD/IUPAC Name]
Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboximidic acid, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,14a-dodecahydro-14-hydroxy-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl) -2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4-oxo-, (2R,3aR,10Z,11aS,12aS,13E,14aR)- [ACD/Index Name]
Simeprevir [INN] [USAN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 933.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.2±3.0 kJ/mol
Flash Point: 518.1±37.1 °C
Index of Refraction: 1.701
Molar Refractivity: 198.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 17.43
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 200 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 513.2±7.0 cm3

Click to predict properties on the Chemicalize site


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