ChemSpider 2D Image | (2Z,3E,5E,7E,9E,11E,13E)-14-{(2R,3R,4S)-3,4-Dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl}-2-(2,4-dimethylhexylidene)-4-methyl-3,5,7,9,11,13-tetradecahexaen oic acid | C34H44O10

(2Z,3E,5E,7E,9E,11E,13E)-14-{(2R,3R,4S)-3,4-Dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl}-2-(2,4-dimethylhexylidene)-4-methyl-3,5,7,9,11,13-tetradecahexaen oic acid

  • Molecular FormulaC34H44O10
  • Average mass612.707 Da
  • Monoisotopic mass612.293457 Da
  • ChemSpider ID4953612

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2Z,3E,5E,7E,9E,11E,13E)-14-{(2R,3R,4S)-3,4-Dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl}-2-(2,4-dimethylhexyliden)-4-methyl-3,5,7,9,11,13-tetradecahexaens äure [German] [ACD/IUPAC Name]
(2Z,3E,5E,7E,9E,11E,13E)-14-{(2R,3R,4S)-3,4-Dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl}-2-(2,4-dimethylhexylidene)-4-methyl-3,5,7,9,11,13-tetradecahexaen oic acid [ACD/IUPAC Name]
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-[(2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E, 9E,11E,13E)- [ACD/Index Name]
Acide (2Z,3E,5E,7E,9E,11E,13E)-14-{(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-[(1S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl}-2-(2,4-diméthylhexylidène)-4-méthyl-3,5,7,9,11,13-tétradéca hexaénoïque [French] [ACD/IUPAC Name]
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-DIHYDROXY-5-OXO-2-(1,2,3-TRIHYDROXYPROPYL)-2H,3H,4H-PYRANO[4,3-B]PYRAN-7-YL]-2-(2,4-DIMETHYLHEXYLIDENE)-4-METHYLTETRADECA-3,5,7,9,11,13-HEXAENOIC ACID
(3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-Dihydroxy-5-oxo-2-(1,2,3-trihydroxy-propyl)-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-[2,4-dimethyl-hex-(Z)-ylidene]-4-methyl-tetradeca-3,5,7,9,11,13-hexaenoic acid
197631-20-2 [RN]
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-((2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano(4,3-b)pyran-7-yl)-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E,9E,11E,13E)-rel-
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-[(2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E,9E,11
3,5,7,9,11,13-Tetradecahexaenoic acid, 14-[(2R,3R,4S)-3,4-dihydro-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-2H,5H-pyrano[4,3-b]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyl-, (2Z,3E,5E,7E,9E,11E,13E)-rel-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS058923 [DBID]
AIDS-058923 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 910.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.2±6.0 kJ/mol
Flash Point: 286.6±27.8 °C
Index of Refraction: 1.612
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.46
ACD/KOC (pH 5.5): 48.02
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 478.4±5.0 cm3

Click to predict properties on the Chemicalize site


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