ChemSpider 2D Image | turnagainolide A | C30H44N4O6

turnagainolide A

  • Molecular FormulaC30H44N4O6
  • Average mass556.694 Da
  • Monoisotopic mass556.326111 Da
  • ChemSpider ID26341050
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(3S,6S,9R,12S,16R)-6-[(2S)-2-Butanyl]-3,12-diisopropyl-9-methyl-16-[(E)-2-phenylvinyl]-1-oxa-4,7,10,13-tetraazacyclohexadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,16R)-6-[(2S)-2-Butanyl]-3,12-diisopropyl-9-methyl-16-[(E)-2-phenylvinyl]-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3S,6S,9R,12S,16R)-6-[(2S)-2-Butanyl]-3,12-diisopropyl-9-méthyl-16-[(E)-2-phénylvinyl]-1-oxa-4,7,10,13-tétraazacyclohexadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone, 9-methyl-3,12-bis(1-methylethyl)-6-[(1S)-1-methylpropyl]-16-[(E)-2-phenylethenyl]-, (3S,6S,9R,12S,16R)- [ACD/Index Name]
turnagainolide A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 887.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 490.3±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 154.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.53
ACD/KOC (pH 5.5): 224.65
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.53
ACD/KOC (pH 7.4): 224.65
Polar Surface Area: 143 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 512.4±3.0 cm3

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