ChemSpider 2D Image | 2,2'-{[(5R,6R,7S,9S,11R,18R,19S)-19-Amino-11,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid | C34H59NO14

2,2'-{[(5R,6R,7S,9S,11R,18R,19S)-19-Amino-11,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid

  • Molecular FormulaC34H59NO14
  • Average mass705.831 Da
  • Monoisotopic mass705.393555 Da
  • ChemSpider ID2299162

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

Fumonisin B3
1,2,3-Propanetricarboxylic acid, 1,1'-[(1S,2R)-1-[(2S,4R,11R,12S)-12-amino-4,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester [ACD/Index Name]
1,2,3-propanetricarboxylic acid, 1-[(1R,2S,4S,6R,13R,14S)-14-amino-2-(3,4-dicarboxy-1-oxobutoxy)-6,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl] ester
2,2'-{[(5R,6R,7S,9S,11R,18R,19S)-19-Amino-11,18-dihydroxy-5,9-dimethyl-6,7-icosandiyl]bis[oxy(2-oxo-2,1-ethandiyl)]}dibernsteinsäure [German] [ACD/IUPAC Name]
2,2'-{[(5R,6R,7S,9S,11R,18R,19S)-19-Amino-11,18-dihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid [ACD/IUPAC Name]
Acide 2,2'-{[(5R,6R,7S,9S,11R,18R,19S)-19-amino-11,18-dihydroxy-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-((2S,4R,11S,12R)-12-amino-4,11-dihydroxy-2-methyltridecyl)-2-((1R)-1-methylpentyl)-1,2-ethanediyl) ester
1,2,3-Propanetricarboxylic acid, 1,1'-(1-(12-amino-4,11-dihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl) ester
136379-59-4 [RN]
1422359-85-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4435 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 867.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.2±6.0 kJ/mol
Flash Point: 478.1±34.3 °C
Index of Refraction: 1.520
Molar Refractivity: 175.6±0.3 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 3.46
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 577.3±3.0 cm3

Click to predict properties on the Chemicalize site


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