ChemSpider 2D Image | (2S,5R,12S,16S)-5-Benzyl-2,16-diisopropyl-4,13,13-trimethyl-12-(4-pentyn-1-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone | C33H47N3O7

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

  • Molecular FormulaC33H47N3O7
  • Average mass597.742 Da
  • Monoisotopic mass597.341431 Da
  • ChemSpider ID8921439

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,12S,16S)-5-Benzyl-2,16-diisopropyl-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-2,16-diisopropyl-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-2,16-diisopropyl-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-2,16-bis(1-methylethyl)-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: 851.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 469.0±34.3 °C
Index of Refraction: 1.487
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.56
ACD/KOC (pH 5.5): 641.03
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.56
ACD/KOC (pH 7.4): 641.03
Polar Surface Area: 131 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 561.1±3.0 cm3

Click to predict properties on the Chemicalize site


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