ChemSpider 2D Image | Biotoxin | C54H72N8O12

Biotoxin

  • Molecular FormulaC54H72N8O12
  • Average mass1025.196 Da
  • Monoisotopic mass1024.526978 Da
  • ChemSpider ID21395874

  • 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

(5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-Indol-3-ylmethyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylen-3,6,9,13,16,20,25-heptaoxo-1, 4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-Indol-3-ylmethyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1 ,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-8-( 2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8S,11R,12S,15S,18S,19S,22R)- [ACD/Index Name]
157622-02-1 [RN]
Acide (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylméthyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,5,12,19-tétraméthyl-2-méthylène-3,6,9,13,16,20,25-hept aoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
Algae bloom toxin
Biotoxin
Cyanobacterial toxin
MFCD16661165
microcystin LW
More...
  • Miscellaneous

    • Chemical Class:

      A microcystin consisting of <stereo>D</stereo>-alanyl, <stereo>L</stereo>-leucyl, (3<stereo>S</stereo>)-3-methyl-<stereo>D</stereo>-<locant>beta</locant>-aspartyl, <stereo>L</stereo>-tryptophanyl, (2< stereo>S</stereo>,3<stereo>S</stereo>,4<stereo>E</stereo>,6<stereo>E</stereo>,8<stereo>S</stereo>,9<stereo>S</stereo>)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, <stereo >D</stereo>-<locant>gamma</locant>-glutamyl, and 2,3-didehydro-<element>N</element>-methylalanyl residues joined into a 25-membered macrocycle. ChEBI CHEBI:133298
      A microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-tryptophanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glu tamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133298, CHEBI:133298

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1336.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 210.9±3.0 kJ/mol
Flash Point: 761.9±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 276.7±0.4 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 295 Å2
Polarizability: 109.7±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 797.9±5.0 cm3

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