ChemSpider 2D Image | (2S,6R)-12-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-17-methoxy-4-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C33H39N5O5S

(2S,6R)-12-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-17-methoxy-4-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID107750922

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-12-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-17-methoxy-4-(5,6,7,8-tetrahydro-3-chinolinylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-12-[(2,4-Diméthyl-1,3-thiazol-5-yl)carbonyl]-17-méthoxy-4-(5,6,7,8-tétrahydro-3-quinoléinylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
(2S,6R)-12-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-17-methoxy-4-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
1H-13,17-Methenopyrrolo[3,4-j][1,4,8]oxadiazacyclohexadecin-4(5H)-one, 9-[(2,4-dimethyl-5-thiazolyl)carbonyl]-2,3,3a,6,7,8,9,10,11,17a-decahydro-14-methoxy-2-[(5,6,7,8-tetrahydro-3-quinolinyl)carbonyl ]-, (3aR,17aS)- [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: 876.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.4±3.0 kJ/mol
Flash Point: 484.1±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 167.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 14.89
ACD/KOC (pH 5.5): 214.22
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.26
ACD/KOC (pH 7.4): 320.22
Polar Surface Area: 142 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 493.7±3.0 cm3

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