ChemSpider 2D Image | 5H,13H-dipyrrolo[2,1-f:2',1'-i][1,13,4,7,10,16,19,22,25]dioxaheptaazacyclooctacosine-5,10,13,16,19,22,29(1H,11H,23H)-heptone, 2,3,5a,6,7,8,14,15,17,18,20,21,26,27,30,32a-hexadecahydro-25,32-dihydroxy-15,18,20,21,26,26-hexamethyl-11,14,17,30-tetrakis(1-methylethyl)-23-(1-methylpropyl)-27-(4-pentyn-1-yl)-, (5aS,11R,14S,17S,20S,23S,24E,27R,30S,31E,32aS)- | C52H85N7O11

5H,13H-dipyrrolo[2,1-f:2',1'-i][1,13,4,7,10,16,19,22,25]dioxaheptaazacyclooctacosine-5,10,13,16,19,22,29(1H,11H,23H)-heptone, 2,3,5a,6,7,8,14,15,17,18,20,21,26,27,30,32a-hexadecahydro-25,32-dihydroxy-15,18,20,21,26,26-hexamethyl-11,14,17,30-tetrakis(1-methylethyl)-23-(1-methylpropyl)-27-(4-pentyn-1-yl)-, (5aS,11R,14S,17S,20S,23S,24E,27R,30S,31E,32aS)-

  • Molecular FormulaC52H85N7O11
  • Average mass984.272 Da
  • Monoisotopic mass983.630737 Da
  • ChemSpider ID21431275

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

5H,13H-dipyrrolo[2,1-f:2',1'-i][1,13,4,7,10,16,19,22,25]dioxaheptaazacyclooctacosine-5,10,13,16,19,22,29(1H,11H,23H)-heptone, 2,3,5a,6,7,8,14,15,17,18,20,21,26,27,30,32a-hexadecahydro-25,32-dihydroxy-15,18,20,21,26,26-hexamethyl-11,14,17,30-tetrakis(1-methylethyl)-23-(1-methylpropyl)-27-(4-pentyn-1-yl)-, (5aS,11R,14S,17S,20S,23S,24E,27R,30S,31E,32aS)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1098.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 182.5±6.0 kJ/mol
Flash Point: 618.2±37.1 °C
Index of Refraction: 1.565
Molar Refractivity: 268.3±0.5 cm3
#H bond acceptors: 18
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 17.77
ACD/KOC (pH 5.5): 191.69
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 16.51
ACD/KOC (pH 7.4): 178.05
Polar Surface Area: 219 Å2
Polarizability: 106.4±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 823.1±7.0 cm3

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