ChemSpider 2D Image | (1S,4S,7S,10S,17R,21S)-4-[(2S)-2-Butanyl]-17-isobutyl-7-isopropyl-6,9,10,21-tetramethyl-16-oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosane-2,5,8,11,15,18-hexone | C31H53N5O7

(1S,4S,7S,10S,17R,21S)-4-[(2S)-2-Butanyl]-17-isobutyl-7-isopropyl-6,9,10,21-tetramethyl-16-oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosane-2,5,8,11,15,18-hexone

  • Molecular FormulaC31H53N5O7
  • Average mass607.782 Da
  • Monoisotopic mass607.394470 Da
  • ChemSpider ID8874278

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,4S,7S,10S,17R,21S)-4-[(2S)-2-Butanyl]-17-isobutyl-7-isopropyl-6,9,10,21-tetramethyl-16-oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosan-2,5,8,11,15,18-hexon [German] [ACD/IUPAC Name]
(1S,4S,7S,10S,17R,21S)-4-[(2S)-2-Butanyl]-17-isobutyl-7-isopropyl-6,9,10,21-tetramethyl-16-oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosane-2,5,8,11,15,18-hexone [ACD/IUPAC Name]
(1S,4S,7S,10S,17R,21S)-4-[(2S)-2-Butanyl]-17-isobutyl-7-isopropyl-6,9,10,21-tétraméthyl-16-oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosane-2,5,8,11,15,18-hexone [French] [ACD/IUPAC Name]
16-Oxa-3,6,9,12,22-pentaazabicyclo[17.2.1]docosane-2,5,8,11,15,18-hexone, 6,9,10,21-tetramethyl-7-(1-methylethyl)-4-[(1S)-1-methylpropyl]-17-(2-methylpropyl)-, (1S,4S,7S,10S,17R,21S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 867.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 478.4±34.3 °C
Index of Refraction: 1.465
Molar Refractivity: 161.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 53.81
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 65.09
Polar Surface Area: 154 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 583.2±3.0 cm3

Click to predict properties on the Chemicalize site


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