ChemSpider 2D Image | (5R,8S,11R,15S,18S,19S,22R)-8,15-Bis{3-[(diaminomethylene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7 ,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | C47H71N13O12

(5R,8S,11R,15S,18S,19S,22R)-8,15-Bis{3-[(diaminomethylene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7 ,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

  • Molecular FormulaC47H71N13O12
  • Average mass1010.146 Da
  • Monoisotopic mass1009.534485 Da
  • ChemSpider ID58190653

  • 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

(5R,8S,11R,15S,18S,19S,22R)-8,15-Bis{3-[(diaminomethylen)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-2-methylen-3,6,9,13,16,20,25-heptaoxo-1,4,7,1 0,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,15S,18S,19S,22R)-8,15-Bis{3-[(diaminomethylene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-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, 8,15-bis[3-[(diaminomethylene)amino]propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-2-me thylene-3,6,9,13,16,20,25-heptaoxo-, (5R,8S,11R,15S,18S,19S,22R)- [ACD/Index Name]
Acide (5R,8S,11R,15S,18S,19S,22R)-8,15-bis{3-[(diaminométhylène)amino]propyl}-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-5,19-diméthyl-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]
118389-25-6 [RN]
Cyclo[2,3-didehydroalanyl-D-alanyl-L-arginyl-D-b-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-g-glutamyl]
Toxin III, cyanobacterium

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 258.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 17
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -4.67
ACD/LogD (pH 5.5): -6.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 102.6±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 729.4±7.0 cm3

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