ChemSpider 2D Image | ulongapeptin | C44H68N6O8

ulongapeptin

  • Molecular FormulaC44H68N6O8
  • Average mass809.046 Da
  • Monoisotopic mass808.509888 Da
  • ChemSpider ID9150045

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,5S,8S,11R,14R,17S,20S,21S)-14-Benzyl-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(4-pentin-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-3,6,9,12,15,18,22-hepton [German] [ACD/IUPAC Name]
(2S,5S,8S,11R,14R,17S,20S,21S)-14-Benzyl-5,8,11,17-tetraisopropyl-2,4,10,13,21-pentamethyl-20-(4-pentyn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone [ACD/IUPAC Name]
(2S,5S,8S,11R,14R,17S,20S,21S)-14-Benzyl-5,8,11,17-tétraisopropyl-2,4,10,13,21-pentaméthyl-20-(4-pentyn-1-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone, 2,4,10,13,21-pentamethyl-5,8,11,17-tetrakis(1-methylethyl)-20-(4-pentyn-1-yl)-14-(phenylmethyl)-, (2S,5S,8S,11R,14R,17S,20S,21S)- [ACD/Index Name]
ulongapeptin
(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-(pent-4-yn-1-yl)-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1022.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 572.0±34.3 °C
Index of Refraction: 1.483
Molar Refractivity: 221.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.08
ACD/KOC (pH 5.5): 368.80
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.08
ACD/KOC (pH 7.4): 368.80
Polar Surface Area: 175 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 775.6±3.0 cm3

Click to predict properties on the Chemicalize site


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