ChemSpider 2D Image | 5-Methyl-2-methylenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1~9,13~]hexacosa-4 ,6,14,16,19-pentaen-23-yl]-4-hexenoate | C41H60O9

5-Methyl-2-methylenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4 ,6,14,16,19-pentaen-23-yl]-4-hexenoate

  • Molecular FormulaC41H60O9
  • Average mass696.910 Da
  • Monoisotopic mass696.423706 Da
  • ChemSpider ID30790912

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,4Z)-2-Hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxyméthyl)-12,15,24-triméthyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaén-23-yl] -4-hexénoate de 5-méthyl-2-méthylènehexyle [French] [ACD/IUPAC Name]
4-Hexenoic acid, 2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-penta en-23-yl]-, 5-methyl-2-methylenehexyl ester, (2S,4Z)- [ACD/Index Name]
5-Methyl-2-methylenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4 
,6,14,16,19-pentaen-23-yl]-4-hexenoate [ACD/IUPAC Name]
5-Methyl-2-methylenhexyl-(2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4, 
6,14,16,19-pentaen-23-yl]-4-hexenoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 820.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.7±6.0 kJ/mol
Flash Point: 241.2±27.8 °C
Index of Refraction: 1.504
Molar Refractivity: 194.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11318.05
ACD/KOC (pH 5.5): 27750.98
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11317.97
ACD/KOC (pH 7.4): 27750.80
Polar Surface Area: 132 Å2
Polarizability: 77.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 657.2±3.0 cm3

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