ChemSpider 2D Image | Methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethyl-2,4,10,23,25-hexacosapentaenoate | C33H56O6

Methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethyl-2,4,10,23,25-hexacosapentaenoate

  • Molecular FormulaC33H56O6
  • Average mass548.794 Da
  • Monoisotopic mass548.407715 Da
  • ChemSpider ID23285186

  • 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

(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-Tétrahydroxy-6,12,14,16,20,22-hexaméthyl-2,4,10,23,25-hexacosapentaénoate de méthyle [French] [ACD/IUPAC Name]
2,4,10,23,25-Hexacosapentaenoic acid, 7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethyl-, methyl ester, (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)- [ACD/Index Name]
Methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethyl-2,4,10,23,25-hexacosapentaenoate [ACD/IUPAC Name]
methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate
Methyl-(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethyl-2,4,10,23,25-hexacosapentaenoat [German] [ACD/IUPAC Name]
(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,16S,19R,20R,22R,23Z)-methyl 7,9,13,19-tetrahydroxy-6,12,14,16,20,22-hexamethylhexacosa-2,4,10,23,25-pentaenoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL389211/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 674.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 201.8±25.0 °C
Index of Refraction: 1.513
Molar Refractivity: 162.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5819.79
ACD/KOC (pH 5.5): 17239.02
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5819.79
ACD/KOC (pH 7.4): 17239.02
Polar Surface Area: 107 Å2
Polarizability: 64.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 540.1±3.0 cm3

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