ChemSpider 2D Image | mollamide | C42H61N7O7S

mollamide

  • Molecular FormulaC42H61N7O7S
  • Average mass808.041 Da
  • Monoisotopic mass807.435303 Da
  • ChemSpider ID8254628

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,8S,11S,14S,17S,23S,26R)-8-Benzyl-14,23-di[(2S)-2-butanyl]-11-{[(2-methyl-3-buten-2-yl)oxy]methyl}-28-thia-6,9,12,15,21,24,29-heptaazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-en-7,10,13,16,2 
2,25-hexon [German] [ACD/IUPAC Name]
(2S,8S,11S,14S,17S,23S,26R)-8-Benzyl-14,23-di[(2S)-2-butanyl]-11-{[(2-methyl-3-buten-2-yl)oxy]methyl}-28-thia-6,9,12,15,21,24,29-heptaazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16, 
22,25-hexone [ACD/IUPAC Name]
(2S,8S,11S,14S,17S,23S,26R)-8-Benzyl-14,23-di[(2S)-2-butanyl]-11-{[(2-méthyl-3-butén-2-yl)oxy]méthyl}-28-thia-6,9,12,15,21,24,29-heptaazatétracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ène-7,10,13,16, 
22,25-hexone [French] [ACD/IUPAC Name]
23,26-Nitrilo-26H-dipyrrolo[2,1-c:2',1'-o][1,4,7,10,13,16,19]thiahexaazacyclodocosine-5,8,11,14,19,22-hexone, 9-[[(1,1-dimethyl-2-propen-1-yl)oxy]methyl]-1,2,3,6,7,9,10,12,13,14a,15,16,17,20,21,23,24, 26a-octadecahydro-12,20-bis[(1S)-1-methylpropyl]-6-(phenylmethyl)-, (6S,9S,12S,14aS,20S,23R,26aS)- [ACD/Index Name]
mollamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1060.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.7±3.0 kJ/mol
Flash Point: 595.4±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 220.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.32
ACD/KOC (pH 5.5): 114.90
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 115.31
Polar Surface Area: 204 Å2
Polarizability: 87.3±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 613.0±7.0 cm3

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