ChemSpider 2D Image | (10R,13S,16S)-10-Benzyl-13-isobutyl-16-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.1~3,7~]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione | C39H45N5O6

(10R,13S,16S)-10-Benzyl-13-isobutyl-16-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione

  • Molecular FormulaC39H45N5O6
  • Average mass679.805 Da
  • Monoisotopic mass679.336975 Da
  • ChemSpider ID62721694

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(10R,13S,16S)-10-Benzyl-13-isobutyl-16-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaen-8,11,14-trion [German] [ACD/IUPAC Name]
(10R,13S,16S)-10-Benzyl-13-isobutyl-16-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-8,11,14-trione [ACD/IUPAC Name]
(10R,13S,16S)-10-Benzyl-13-isobutyl-16-[(3-oxo-2,8-diazaspiro[4.5]déc-8-yl)carbonyl]-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaène-8,11,14-trione [French] [ACD/IUPAC Name]
2-Oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-3,5,7(23),18,20,21-hexaene-8,11,14-trione, 13-(2-methylpropyl)-16-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-10-(phenylmethyl)-, (10R,13S,16S)- [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: 1033.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.3±3.0 kJ/mol
Flash Point: 578.6±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 188.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.36
ACD/KOC (pH 5.5): 670.05
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.36
ACD/KOC (pH 7.4): 670.05
Polar Surface Area: 146 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 520.5±5.0 cm3

Click to predict properties on the Chemicalize site


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