ChemSpider 2D Image | 1-{[(6S,8Z,12S,14aS,19aS,24aS,29aS)-6,12-Diisobutyl-5,11,14,19,24,29-hexaoxo-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tetracosahydro-1H,19H,24H-tetrapyrrolo[1,2-a:1',2'-d :1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]carbonyl}-L-prolyl-L-phenylalanylglycyl-L-phenylalanyl-L-phenylalaninamide | C69H91N13O12

1-{[(6S,8Z,12S,14aS,19aS,24aS,29aS)-6,12-Diisobutyl-5,11,14,19,24,29-hexaoxo-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tetracosahydro-1H,19H,24H-tetrapyrrolo[1,2-a:1',2'-d :1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]carbonyl}-L-prolyl-L-phenylalanylglycyl-L-phenylalanyl-L-phenylalaninamide

  • Molecular FormulaC69H91N13O12
  • Average mass1294.541 Da
  • Monoisotopic mass1293.691040 Da
  • ChemSpider ID29213919

  • 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

1-{[(6S,8Z,12S,14aS,19aS,24aS,29aS)-6,12-Diisobutyl-5,11,14,19,24,29-hexaoxo-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tetracosahydro-1H,19H,24H-tetrapyrrolo[1,2-a:1',2'-d :1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]carbonyl}-L-prolyl-L-phenylalanylglycyl-L-phenylalanyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
1-{[(6S,8Z,12S,14aS,19aS,24aS,29aS)-6,12-Diisobutyl-5,11,14,19,24,29-hexaoxo-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tetracosahydro-1H,19H,24H-tetrapyrrolo[1,2-a:1',2'-d :1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]carbonyl}-L-prolyl-L-phenylalanylglycyl-L-phenylalanyl-L-phenylalaninamide [ACD/IUPAC Name]
1-{[(6S,8Z,12S,14aS,19aS,24aS,29aS)-6,12-Diisobutyl-5,11,14,19,24,29-hexaoxo-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tétracosahydro-1H,19H,24H-tétrapyrrolo[1,2-a:1',2'-d :1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacyclohénicosin-9-yl]carbonyl}-L-prolyl-L-phénylalanylglycyl-L-phénylalanyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
L-Phenylalaninamide, 1-[[(6S,8Z,12S,14aS,19aS,24aS,29aS)-2,3,5,6,7,10,11,12,13,14,14a,15,16,17,19a,20,21,22,24a,25,26,27,29,29a-tetracosahydro-6,12-bis(2-methylpropyl)-5,11,14,19,24,29-hexaoxo-1H,19H, 24H-tetrapyrrolo[1,2-a:1',2'-d:1'',2''-g:1''',2'''-j][1,4,7,10,13,16,19]heptaazacycloheneicosin-9-yl]carbonyl]-L-prolyl-L-phenylalanylglycyl-L-phenylalanyl- [ACD/Index Name]
callyaerin G

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: 1.648
Molar Refractivity: 349.5±0.4 cm3
#H bond acceptors: 25
#H bond donors: 9
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.91
ACD/KOC (pH 5.5): 55.29
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.51
Polar Surface Area: 331 Å2
Polarizability: 138.6±0.5 10-24cm3
Surface Tension: 72.0±5.0 dyne/cm
Molar Volume: 960.9±5.0 cm3

Click to predict properties on the Chemicalize site


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