ChemSpider 2D Image | (3R,6S,9S,13S)-3-[(2S)-2-Butanyl]-13-[(2S)-2-decanyl]-6-methyl-9-(4-nitrobenzyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone | C31H48N4O7

(3R,6S,9S,13S)-3-[(2S)-2-Butanyl]-13-[(2S)-2-decanyl]-6-methyl-9-(4-nitrobenzyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

  • Molecular FormulaC31H48N4O7
  • Average mass588.735 Da
  • Monoisotopic mass588.352295 Da
  • ChemSpider ID9839048

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,6S,9S,13S)-3-[(2S)-2-Butanyl]-13-[(2S)-2-decanyl]-6-methyl-9-(4-nitrobenzyl)-1-oxa-4,7,10-triazacyclotridecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6S,9S,13S)-3-[(2S)-2-Butanyl]-13-[(2S)-2-decanyl]-6-methyl-9-(4-nitrobenzyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6S,9S,13S)-3-[(2S)-2-Butanyl]-13-[(2S)-2-décanyl]-6-méthyl-9-(4-nitrobenzyl)-1-oxa-4,7,10-triazacyclotridécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, 6-methyl-13-[(1S)-1-methylnonyl]-3-[(1S)-1-methylpropyl]-9-[(4-nitrophenyl)methyl]-, (3R,6S,9S,13S)- [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: 856.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.4±3.0 kJ/mol
Flash Point: 471.7±34.3 °C
Index of Refraction: 1.498
Molar Refractivity: 158.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2647.83
ACD/KOC (pH 5.5): 9810.71
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2647.82
ACD/KOC (pH 7.4): 9810.68
Polar Surface Area: 159 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 542.2±3.0 cm3

Click to predict properties on the Chemicalize site


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