ChemSpider 2D Image | Mycolactone | C44H70O9

Mycolactone

  • Molecular FormulaC44H70O9
  • Average mass743.021 Da
  • Monoisotopic mass742.502014 Da
  • ChemSpider ID4445303
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-Trihydroxy-4,6,10-triméthyl-2,4,6,8,10-hexadécapentaénoate de (6S,7S,9E,12R)-12-[(2S,4E,6R,7R,9R)-7,9-dihydroxy-4,6-diméthyl-4-décén-2-yl]-7,9-diméthyl-2-oxooxac yclododéc-9-én-6-yle [French] [ACD/IUPAC Name]
(6S,7S,9E,12R)-12-[(2S,4E,6R,7R,9R)-7,9-Dihydroxy-4,6-dimethyl-4-decen-2-yl]-7,9-dimethyl-2-oxooxacyclododec-9-en-6-yl (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-2,4,6,8,10-hex adecapentaenoate [ACD/IUPAC Name]
(6S,7S,9E,12R)-12-[(2S,4E,6R,7R,9R)-7,9-Dihydroxy-4,6-dimethyl-4-decen-2-yl]-7,9-dimethyl-2-oxooxacyclododec-9-en-6-yl-(2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-2,4,6,8,10-hex adecapentaenoat [German] [ACD/IUPAC Name]
2,4,6,8,10-Hexadecapentaenoic acid, 12,13,15-trihydroxy-4,6,10-trimethyl-, (6S,7S,9E,12R)-12-[(1S,3E,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-3-nonen-1-yl]-7,9-dimethyl-2-oxooxacyclododec-9-en-6-yl est er, (2E,4E,6E,8E,10E,12S,13S,15S)- [ACD/Index Name]
Mycolactone [Wiki]
222050-77-3 [RN]

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

C12151 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 869.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.6±6.0 kJ/mol
Flash Point: 248.8±27.8 °C
Index of Refraction: 1.544
Molar Refractivity: 213.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 73022.83
ACD/KOC (pH 5.5): 105400.78
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 73022.74
ACD/KOC (pH 7.4): 105400.66
Polar Surface Area: 154 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 675.4±5.0 cm3

Click to predict properties on the Chemicalize site





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