ChemSpider 2D Image | (3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[4-(4-morpholinylmethyl)benzyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C35H49N5O6

(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[4-(4-morpholinylmethyl)benzyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID80820382

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[4-(4-morpholinylmethyl)benzyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[4-(4-morpholinylmethyl)benzyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[4-(4-morpholinylméthyl)benzyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-10-carboxamide [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-10-carboxamide, 3,4,5,6,7,8,9,10,11,12-decahydro-6-[(1S)-1-methylpropyl]-3-(2-methylpropyl)-N-[[4-(4-morpholinylmethyl)phenyl]methyl]-5,8,12-trioxo-, (3S,6S,1 0S)- [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: 937.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 520.8±34.3 °C
Index of Refraction: 1.530
Molar Refractivity: 174.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 20.92
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.77
ACD/KOC (pH 7.4): 240.34
Polar Surface Area: 138 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 564.6±3.0 cm3

Click to predict properties on the Chemicalize site


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