ChemSpider 2D Image | (2R,11Z,12aS,13aR,15aS)-2-{[2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-c yclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotetradecine-13a-carboxamide | C38H47N5O7S2

(2R,11Z,12aS,13aR,15aS)-2-{[2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-c yclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotetradecine-13a-carboxamide

  • Molecular FormulaC38H47N5O7S2
  • Average mass749.939 Da
  • Monoisotopic mass749.291687 Da
  • ChemSpider ID24712920

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,11Z,12aS,13aR,15aS)-2-{[2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-chinolinyl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-c yclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotetradecin-13a-carboxamid [German] [ACD/IUPAC Name]
(2R,11Z,12aS,13aR,15aS)-2-{[2-(4-Isopropyl-1,3-thiazol-2-yl)-7-méthoxy-8-méthyl-4-quinoléinyl]oxy}-N-[(1-méthylcyclopropyl)sulfonyl]-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tétradécahydro-13aH- cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotétradécine-13a-carboxamide [French] [ACD/IUPAC Name]
(2R,11Z,12aS,13aR,15aS)-2-{[2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinyl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-5,15-dioxo-1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-13aH-c yclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotetradecine-13a-carboxamide [ACD/IUPAC Name]
13aH-Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclotetradecine-13a-carboxamide, 1,2,3,5,6,7,8,9,10,12a,13,14,15,15a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy ]-N-[(1-methylcyclopropyl)sulfonyl]-5,15-dioxo-, (2R,11Z,12aS,13aR,15aS)- [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: 1.655
Molar Refractivity: 198.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 394.29
ACD/KOC (pH 5.5): 1442.73
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 33.01
ACD/KOC (pH 7.4): 120.77
Polar Surface Area: 194 Å2
Polarizability: 78.7±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 541.6±5.0 cm3

Click to predict properties on the Chemicalize site


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