ChemSpider 2D Image | 2,2'-{[(5S,6S,7R,9R,18S,19R)-19-Amino-18-hydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid | C34H59NO13

2,2'-{[(5S,6S,7R,9R,18S,19R)-19-Amino-18-hydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid

  • Molecular FormulaC34H59NO13
  • Average mass689.831 Da
  • Monoisotopic mass689.398621 Da
  • ChemSpider ID102785

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

1,2,3-Propanetricarboxylic acid, 1,1'-[(1R,2S)-1-[(2R,11S,12R)-12-amino-11-hydroxy-2-methyltridecyl]-2-[(1S)-1-methylpentyl]-1,2-ethanediyl] ester [ACD/Index Name]
2,2'-{[(5S,6S,7R,9R,18S,19R)-19-Amino-18-hydroxy-5,9-dimethyl-6,7-icosandiyl]bis[oxy(2-oxo-2,1-ethandiyl)]}dibernsteinsäure [German] [ACD/IUPAC Name]
2,2'-{[(5S,6S,7R,9R,18S,19R)-19-Amino-18-hydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid [ACD/IUPAC Name]
Acide 2,2'-{[(5S,6S,7R,9R,18S,19R)-19-amino-18-hydroxy-5,9-diméthyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-éthanediyl)]}disuccinique [French] [ACD/IUPAC Name]
1,2,3-Propanetricarboxylic acid, 1,1'-((1S,2R)-1-(12-amino-11-hydroxy-2-methyltridecyl)-2-((1R)-1-methylpentyl)-1,2-ethanediyl) ester
136379-60-7 [RN]
2-(2-{[(5S,6S,7R,9R,18S,19R)-19-AMINO-6-[(3,4-DICARBOXYBUTANOYL)OXY]-18-HYDROXY-5,9-DIMETHYLICOSAN-7-YL]OXY}-2-OXOETHYL)BUTANEDIOIC ACID
Fumonisin B4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 821.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.8±6.0 kJ/mol
Flash Point: 450.4±34.3 °C
Index of Refraction: 1.513
Molar Refractivity: 174.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 4
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 579.4±3.0 cm3

Click to predict properties on the Chemicalize site


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