ChemSpider 2D Image | (2Z,5R,8S,11R,12S,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]-5,12,19-trimet hyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | C53H74N10O13

(2Z,5R,8S,11R,12S,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]-5,12,19-trimet hyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

  • Molecular FormulaC53H74N10O13
  • Average mass1059.214 Da
  • Monoisotopic mass1058.543701 Da
  • ChemSpider ID68911843

  • 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

(2Z,5R,8S,11R,12S,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]-5,12,19-trimethy l-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(2Z,5R,8S,11R,12S,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]-5,12,19-trimet hyl-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-[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]-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-, (2Z,5R,8S,11R,12S,15S,18S,19S,22R)- [ACD/Index Name]
Acide (2Z,5R,8S,11R,12S,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]-5,12,19- triméthyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
Dhb-microcystin-HtyR
Microcystin-HtyR

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: 1.616
Molar Refractivity: 277.8±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -4.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 372 Å2
Polarizability: 110.1±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 795.2±7.0 cm3

Click to predict properties on the Chemicalize site


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