ChemSpider 2D Image | (2E,2'Z)-4,4'-[(1R,2S,4S,6R,11R,12S,13R,16S,18R,22S)-3,7,15,19-Tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0~2,8~.0~2,12~.0~4,6~.0~14,20~.0~16,18~]docosa-8,14(20)-diene-6,16-diyl]bis(
2-methyl-2-butenoic acid) | C38H44O12

(2E,2'Z)-4,4'-[(1R,2S,4S,6R,11R,12S,13R,16S,18R,22S)-3,7,15,19-Tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-6,16-diyl]bis( 2-methyl-2-butenoic acid)

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID8684250
  • 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

(2E,2'Z)-4,4'-[(1R,2S,4S,6R,11R,12S,13R,16S,18R,22S)-3,7,15,19-Tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-6,16-diyl]bis(2
 -methyl-2-butensäure) [German] [ACD/IUPAC Name]
(2E,2'Z)-4,4'-[(1R,2S,4S,6R,11R,12S,13R,16S,18R,22S)-3,7,15,19-Tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-6,16-diyl]bis(
 2-methyl-2-butenoic acid) [ACD/IUPAC Name]
2-Butenoic acid, 4,4'-[(1aR,5R,5aS,6R,7aS,8aR,10R,10aS,11aS,13S)-5a,6,7,8a,9,10,11,11a-octahydro-2,7,9,11-tetraoxo-5,13-dipentyl-10,6-(epoxymethano)oxireno[g]oxireno[6,7]naphtho[2,3-d][2]benzopyran-1a ,7a(2H,5H)-diyl]bis[2-methyl-, (2E,2'Z)- [ACD/Index Name]
Acide (2E,2'Z)-4,4'-[(1R,2S,4S,6R,11R,12S,13R,16S,18R,22S)-3,7,15,19-tétraoxo-11,22-dipentyl-5,10,17,21-tétraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diène-6,16-diy 
l]bis(2-méthyl-2-buténoïque) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 922.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.4±6.0 kJ/mol
Flash Point: 287.6±27.8 °C
Index of Refraction: 1.618
Molar Refractivity: 172.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 1297.31
ACD/KOC (pH 5.5): 1818.70
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 2.46
Polar Surface Area: 186 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 493.1±5.0 cm3

Click to predict properties on the Chemicalize site






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