ChemSpider 2D Image | (3S,6S,10S,11R,12S,13R,17S)-4-Benzyl-18-(3,4-difluorobenzyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.1~3,6~.1~10,13~]tricosane-2,8,16-trione | C31H37F2N5O6

(3S,6S,10S,11R,12S,13R,17S)-4-Benzyl-18-(3,4-difluorobenzyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

  • Molecular FormulaC31H37F2N5O6
  • Average mass613.652 Da
  • Monoisotopic mass613.271179 Da
  • ChemSpider ID65261214

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,10S,11R,12S,13R,17S)-4-Benzyl-18-(3,4-difluorbenzyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricosan-2,8,16-trion [German] [ACD/IUPAC Name]
(3S,6S,10S,11R,12S,13R,17S)-4-Benzyl-18-(3,4-difluorobenzyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione [ACD/IUPAC Name]
(3S,6S,10S,11R,12S,13R,17S)-4-Benzyl-18-(3,4-difluorobenzyl)-11,12-dihydroxy-22-oxa-1,4,7,15,18-pentaazatétracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione [French] [ACD/IUPAC Name]
22-Oxa-1,4,7,15,18-pentaazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione, 18-[(3,4-difluorophenyl)methyl]-11,12-dihydroxy-4-(phenylmethyl)-, (3S,6S,10S,11R,12S,13R,17S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 869.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 479.7±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -4.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 421.4±5.0 cm3

Click to predict properties on the Chemicalize site


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