ChemSpider 2D Image | Microcystin-LA | C46H67N7O12

Microcystin-LA

  • Molecular FormulaC46H67N7O12
  • Average mass910.064 Da
  • Monoisotopic mass909.484741 Da
  • ChemSpider ID4941946

  • 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)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,15,19-pentamethyl-2-methylen-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaa zacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,12S,15S,18S,19S,22R)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-hepta azacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,15,19-pentamethyl-2-methylene-8-(2-methylpropyl)-3,6,9, 13,16,20,25-heptaoxo-, (5R,8S,11R,12S,15S,18S,19S,22R)- [ACD/Index Name]
1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid, 18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,15,19-pentamethyl-2-methylene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8S,11R,12S,15S,18S,19S,22R)-
96180-79-9 [RN]
Acide (5R,8S,11R,12S,15S,18S,19S,22R)-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,5,12,15,19-pentaméthyl-2-méthylène-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21 -heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
Cyanoginosin LA
Microcystin-LA
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3E7C54U3SY [DBID]
UNII:3E7C54U3SY [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: 1237.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 193.0±3.0 kJ/mol
Flash Point: 701.9±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 240.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 728.3±5.0 cm3

Click to predict properties on the Chemicalize site


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