ChemSpider 2D Image | (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butenedioic acid | C34H54O12

(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-16,18-nonadecadien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methyl-2-butenedioic acid

  • Molecular FormulaC34H54O12
  • Average mass654.785 Da
  • Monoisotopic mass654.361511 Da
  • ChemSpider ID26326220

  • 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-{[(1r,2s,3r,6s,7s,10s,12s,15e,17e)-18-Carboxy-16-Ethyl-3,7-Dihydroxy-1,2,6,10,12-Pentamethyl-5-Oxooctadeca-15,17-Dien-1-Yl]oxy}-1-Hydroxy-3-Oxopropyl]-3-Methylbut-2-Enedioic Acid
(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-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,13S,16E,18E)-19-Carboxy-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6-oxo-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,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxo-15,17-octadecadien-1-yl] ester, (2R,3Z)- [ACD/Index Name]
Acide (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13S,16E,18E)-19-carboxy-17-éthyl-4,8-dihydroxy-3,7,11,13-tétraméthyl-6-oxo-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: 876.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.7±6.0 kJ/mol
Flash Point: 267.5±27.8 °C
Index of Refraction: 1.531
Molar Refractivity: 170.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.90
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 550.0±3.0 cm3

Click to predict properties on the Chemicalize site


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