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Search term: AQLTUWTUANKXRS-OXKGMMJMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butenedioic acid | C33H52O11

(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butenedioic acid

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID129241371

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butendisäure [German] [ACD/IUPAC Name]
(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butenedioic acid [ACD/IUPAC Name]
3-Pentene-1,3,4-tricarboxylic acid, 2-hydroxy-, 1-[(1R,2S,3R,6S,7S,10S,12R,15E)-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-15,17-octadecadien-1-yl] ester, (2R,3Z)- [ACD/Index Name]
Acide (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-éthyl-4,8-dihydroxy-3,7,11,13-tétraméthyl-6,15-dioxo-16,18-nonadécadién-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-méthyl-2-butènedioïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 833.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.8±6.0 kJ/mol
Flash Point: 256.0±27.8 °C
Index of Refraction: 1.521
Molar Refractivity: 163.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 537.5±3.0 cm3

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