ChemSpider 2D Image | (10S,13S,17S)-10-Benzyl-13-isobutyl-9,12,15,19-tetraoxo-N-propyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-1,8,11,14,18-benzoxatetraazacyclohenicosine-17-carboxamide | C35H49N5O6

(10S,13S,17S)-10-Benzyl-13-isobutyl-9,12,15,19-tetraoxo-N-propyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-1,8,11,14,18-benzoxatetraazacyclohenicosine-17-carboxamide

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID80830969

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(10S,13S,17S)-10-Benzyl-13-isobutyl-9,12,15,19-tetraoxo-N-propyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-1,8,11,14,18-benzoxatetraazacyclohenicosin-17-carboxamid [German] [ACD/IUPAC Name]
(10S,13S,17S)-10-Benzyl-13-isobutyl-9,12,15,19-tetraoxo-N-propyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-1,8,11,14,18-benzoxatetraazacyclohenicosine-17-carboxamide [ACD/IUPAC Name]
(10S,13S,17S)-10-Benzyl-13-isobutyl-9,12,15,19-tétraoxo-N-propyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadécahydro-1,8,11,14,18-benzoxatétraazacyclohénicosine-17-carboxamide [French] [ACD/IUPAC Name]
1,8,11,14,18-Benzoxatetraazacycloheneicosine-17-carboxamide, 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19-octadecahydro-13-(2-methylpropyl)-9,12,15,19-tetraoxo-10-(phenylmethyl)-N-propyl-, (10S,13S,1 7S)- [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: 997.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.7±3.0 kJ/mol
Flash Point: 557.0±34.3 °C
Index of Refraction: 1.507
Molar Refractivity: 174.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.11
ACD/KOC (pH 5.5): 548.23
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.11
ACD/KOC (pH 7.4): 548.23
Polar Surface Area: 155 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 585.8±3.0 cm3

Click to predict properties on the Chemicalize site


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