ChemSpider 2D Image | [D-Asp3,(E)-Dhb7]-microcystin-HtyR | C52H72N10O13

[D-Asp3,(E)-Dhb7]-microcystin-HtyR

  • Molecular FormulaC52H72N10O13
  • Average mass1045.187 Da
  • Monoisotopic mass1044.528076 Da
  • ChemSpider ID10271968

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E,5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethyliden-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-3,6,9,13,16,20, 25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(2E,5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-3,6,9,13,16,20 ,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
(2E,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(Diaminomethylen)amino]propyl}-2-ethyliden-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-3,6,9, 13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(2E,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(Diaminomethylene)amino]propyl}-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-3,6, 9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
[D-Asp3,(E)-Dhb7]-microcystin-HtyR
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1 ,3-heptadien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-, (2E,5R,8S,11R,15S,18S,19S,22R)- [ACD/Index Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[[(E)-aminoiminomethyl]amino]propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phen yl-1,3-heptadien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-, (2E,5R,8S,11R,15S,18S,19S,22R)- [ACD/Index Name]
Acide (2E,5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-2-éthylidène-8-[2-(4-hydroxyphényl)éthyl]-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-5,19-diméthyl-3,6,9,13 ,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
Acide (2E,5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminométhylène)amino]propyl}-2-éthylidène-8-[2-(4-hydroxyphényl)éthyl]-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-5,19-diméthy l-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
[D-Asp³, (E)-Dhb^7]microcystin-Hty

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 273.3±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 370 Å2
Polarizability: 108.4±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 780.0±7.0 cm3

Click to predict properties on the Chemicalize site


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