ChemSpider 2D Image | (2R,6S,7E,10E,13aR,14aR,16aS)-2-[(2-Isopropoxy-7-methoxy-8-methyl-4-quinolinyl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15
,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide | C41H51N7O9S

(2R,6S,7E,10E,13aR,14aR,16aS)-2-[(2-Isopropoxy-7-methoxy-8-methyl-4-quinolinyl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15 ,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide

  • Molecular FormulaC41H51N7O9S
  • Average mass817.950 Da
  • Monoisotopic mass817.346924 Da
  • ChemSpider ID35033579
  • 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,6S,7E,10E,13aR,14aR,16aS)-2-[(2-Isopropoxy-7-methoxy-8-methyl-4-chinolinyl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15 ,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-14a(5H)-carboxamid [German] [ACD/IUPAC Name]
(2R,6S,7E,10E,13aR,14aR,16aS)-2-[(2-Isopropoxy-7-méthoxy-8-méthyl-4-quinoléinyl)oxy]-N-[(1-méthylcyclopropyl)sulfonyl]-6-{[(1-méthyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,1 5,16,16a-dodécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécine-14a(5H)-carboxamide [French] [ACD/IUPAC Name]
(2R,6S,7E,10E,13aR,14aR,16aS)-2-[(2-Isopropoxy-7-methoxy-8-methyl-4-quinolinyl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15 ,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide [ACD/IUPAC Name]
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, 1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydro-2-[[7-methoxy-8-methyl-2-(1-methylethoxy)-4-quinolinyl]oxy]-N-[(1-methylcyclopro pyl)sulfonyl]-6-[[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino]-5,16-dioxo-, (2R,6S,7E,10E,13aR,14aR,16aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 214.1±0.5 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 36.08
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.21
Polar Surface Area: 209 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 570.3±7.0 cm3

Click to predict properties on the Chemicalize site






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