ChemSpider 2D Image | (2S,5R,12S,16S)-5-Benzyl-16-[(2S)-2-butanyl]-2-isopropyl-4,13,13-trimethyl-12-(4-pentyn-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone | C34H49N3O7

(2S,5R,12S,16S)-5-Benzyl-16-[(2S)-2-butanyl]-2-isopropyl-4,13,13-trimethyl-12-(4-pentyn-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

  • Molecular FormulaC34H49N3O7
  • Average mass611.769 Da
  • Monoisotopic mass611.357056 Da
  • ChemSpider ID8826750

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,5R,12S,16S)-5-Benzyl-16-[(2S)-2-butanyl]-2-isopropyl-4,13,13-trimethyl-12-(4-pentin-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadecan-3,6,10,14,17-penton [German] [ACD/IUPAC Name]
(2S,5R,12S,16S)-5-Benzyl-16-[(2S)-2-butanyl]-2-isopropyl-4,13,13-trimethyl-12-(4-pentyn-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone [ACD/IUPAC Name]
(2S,5R,12S,16S)-5-Benzyl-16-[(2S)-2-butanyl]-2-isopropyl-4,13,13-triméthyl-12-(4-pentyn-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadécane-3,6,10,14,17-pentone [French] [ACD/IUPAC Name]
1,11-Dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone, 4,13,13-trimethyl-2-(1-methylethyl)-16-[(1S)-1-methylpropyl]-12-(4-pentyn-1-yl)-5-(phenylmethyl)-, (2S,5R,12S,16S)- [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: 857.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 472.2±34.3 °C
Index of Refraction: 1.487
Molar Refractivity: 166.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.39
ACD/KOC (pH 5.5): 1028.64
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.39
ACD/KOC (pH 7.4): 1028.64
Polar Surface Area: 131 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 577.6±3.0 cm3

Click to predict properties on the Chemicalize site


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