ChemSpider 2D Image | Fumonisin B1 | C34H59NO15

Fumonisin B1

  • Molecular FormulaC34H59NO15
  • Average mass721.830 Da
  • Monoisotopic mass721.388489 Da
  • ChemSpider ID56109

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Fumonisin B1
(2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-Amino-11,16,18-trihydroxy-5,9-dimethyl-6,7-icosandiyl]bis[oxy(2-oxo-2,1-ethandiyl)]}dibernsteinsäure [German] [ACD/IUPAC Name]
(2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-Amino-11,16,18-trihydroxy-5,9-dimethyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-ethanediyl)]}disuccinic acid [ACD/IUPAC Name]
(2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid
1,2,3-Propanetricarboxylic acid, 1,1'-[(1R,2R)-1-[(2R,4S,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1S)-1-methylpentyl]-1,2-ethanediyl] ester, (2S,2'S)- [ACD/Index Name]
Acide (2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-11,16,18-trihydroxy-5,9-diméthyl-6,7-icosanediyl]bis[oxy(2-oxo-2,1-éthanediyl)]}disuccinique [French] [ACD/IUPAC Name]
(S)-3-Carboxy-pentanedioic acid mono-[(1R,2R,4R,6S,11R,13S,14S)-14-amino-2-((S)-3,4-dicarboxy-butyryloxy)-6,11,13-trihydroxy-4-methyl-1-((S)-1-methyl-pentyl)-pentadecyl] ester
1,2,3-Propanetricarboxylic acid, 1,1'-(1-(12-amino-4,9,11-trihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl) ester
1,2,3-Propanetricarboxylic acid, 1,1'-(1-(12-amino-4,9,11-trihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl)ester
116355-83-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4433 [DBID]
HSDB 7077 [DBID]
NSC 629151 [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: 924.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.7±6.0 kJ/mol
Flash Point: 513.2±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 177.1±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 575.2±3.0 cm3

Click to predict properties on the Chemicalize site


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