ChemSpider 2D Image | callyaerin I | C69H93N13O12

callyaerin I

  • Molecular FormulaC69H93N13O12
  • Average mass1296.557 Da
  • Monoisotopic mass1295.706665 Da
  • ChemSpider ID40256536

  • 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-{[(3aS,8aS,11S,14Z,17S,22aS,25S,28S)-25,28-Dibenzyl-17-isobutyl-11-isopropyl-4,9,12,18,23,26,29-heptaoxo-2,3,3a,4,6,7,8,8a,9,10,11,12,13,16,17,18,21,22,22a,23,24,25,26,27,28,29-hexacosahydro-1H,20H- tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-14-yl]carbonyl}-L-prolyl-L-leucyl-L-phenylalanylglycinamid [German] [ACD/IUPAC Name]
1-{[(3aS,8aS,11S,14Z,17S,22aS,25S,28S)-25,28-Dibenzyl-17-isobutyl-11-isopropyl-4,9,12,18,23,26,29-heptaoxo-2,3,3a,4,6,7,8,8a,9,10,11,12,13,16,17,18,21,22,22a,23,24,25,26,27,28,29-hexacosahydro-1H,20H- tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-14-yl]carbonyl}-L-prolyl-L-leucyl-L-phenylalanylglycinamide [ACD/IUPAC Name]
1-{[(3aS,8aS,11S,14Z,17S,22aS,25S,28S)-25,28-Dibenzyl-17-isobutyl-11-isopropyl-4,9,12,18,23,26,29-heptaoxo-2,3,3a,4,6,7,8,8a,9,10,11,12,13,16,17,18,21,22,22a,23,24,25,26,27,28,29-hexacosahydro-1H,20H- tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22]octaazacyclotétracosin-14-yl]carbonyl}-L-prolyl-L-leucyl-L-phénylalanylglycinamide [French] [ACD/IUPAC Name]
callyaerin I
Glycinamide, 1-[[(3aS,8aS,11S,14Z,17S,22aS,25S,28S)-2,3,3a,4,6,7,8,8a,9,10,11,12,13,16,17,18,21,22,22a,23,24,25,26,27,28,29-hexacosahydro-11-(1-methylethyl)-17-(2-methylpropyl)-4,9,12,18,23,26,29-hept aoxo-25,28-bis(phenylmethyl)-1H,20H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-14-yl]carbonyl]-L-prolyl-L-leucyl-L-phenylalanyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1538.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 240.2±3.0 kJ/mol
Flash Point: 884.4±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 351.3±0.4 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.38
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.51
Polar Surface Area: 340 Å2
Polarizability: 139.3±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 981.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement