ChemSpider 2D Image | (4R,7S,10R)-4-Benzyl-7-isobutyl-10-methyl-17-(tetrahydro-3-thiophenylcarbonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone | C35H47N5O5S

(4R,7S,10R)-4-Benzyl-7-isobutyl-10-methyl-17-(tetrahydro-3-thiophenylcarbonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

  • Molecular FormulaC35H47N5O5S
  • Average mass649.843 Da
  • Monoisotopic mass649.329773 Da
  • ChemSpider ID114561985

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4R,7S,10R)-4-Benzyl-7-isobutyl-10-methyl-17-(tetrahydro-3-thiophenylcarbonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-trien-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(4R,7S,10R)-4-Benzyl-7-isobutyl-10-methyl-17-(tetrahydro-3-thiophenylcarbonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone [ACD/IUPAC Name]
(4R,7S,10R)-4-Benzyl-7-isobutyl-10-méthyl-17-(tétrahydro-3-thiophénylcarbonyl)-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
3,6,9,12,17-Pentaazabicyclo[17.2.2]tricosa-19,21,22-triene-2,5,8,11-tetrone, 10-methyl-7-(2-methylpropyl)-4-(phenylmethyl)-17-[(tetrahydro-3-thienyl)carbonyl]-, (4R,7S,10R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 1003.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 560.6±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 179.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.64
ACD/KOC (pH 5.5): 374.29
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.64
ACD/KOC (pH 7.4): 374.29
Polar Surface Area: 162 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 572.8±3.0 cm3

Click to predict properties on the Chemicalize site


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