ChemSpider 2D Image | halipeptin A | C31H54N4O7S

halipeptin A

  • Molecular FormulaC31H54N4O7S
  • Average mass626.848 Da
  • Monoisotopic mass626.371338 Da
  • ChemSpider ID8614383

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,4S,7S,10S,14S)-4-[(2S)-4-Hydroxy-2-butanyl]-10-[(2R,5S)-5-methoxy-2-octanyl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadec-15(18)-en-2,5,8,12-tetron [German] [ACD/IUPAC Name]
(1R,4S,7S,10S,14S)-4-[(2S)-4-Hydroxy-2-butanyl]-10-[(2R,5S)-5-methoxy-2-octanyl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone [ACD/IUPAC Name]
(1R,4S,7S,10S,14S)-4-[(2S)-4-Hydroxy-2-butanyl]-10-[(2R,5S)-5-méthoxy-2-octanyl]-1,3,7,11,11,14-hexaméthyl-9-oxa-16-thia-3,6,13,18-tétraazabicyclo[13.2.1]octadéc-15(18)-ène-2,5,8,12-tétrone [French] [ACD/IUPAC Name]
9-Oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone, 4-[(1S)-3-hydroxy-1-methylpropyl]-10-[(1R,4S)-4-methoxy-1-methylheptyl]-1,3,7,11,11,14-hexamethyl-, (1R,4S,7S,10S,14 S)- [ACD/Index Name]
halipeptin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 822.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 451.1±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 167.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.42
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 97.61
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.23
ACD/KOC (pH 7.4): 97.69
Polar Surface Area: 172 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 514.5±7.0 cm3

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