ChemSpider 2D Image | callyaerin L | C66H101N13O15

callyaerin L

  • Molecular FormulaC66H101N13O15
  • Average mass1316.586 Da
  • Monoisotopic mass1315.754028 Da
  • ChemSpider ID40256539

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 14 defined stereocentres

More details:

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

1-{[(5aS,11S,14S,17S,19aS,21R,25S,27Z,31S,33aS)-14,25-Di[(2S)-2-butanyl]-17-(2-carboxyethyl)-21-hydroxy-31-isobutyl-11-isopropyl-5,10,13,16,19,24,30,33-octaoxo-1,2,3,5a,6,7,8,10,11,12,13,14,15,16,17,1 8,19,19a,20,21,22,24,25,26,29,30,31,32,33,33a-triacontahydro-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-28-yl]carbonyl}-L-prolyl-L-leucyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
1-{[(5aS,11S,14S,17S,19aS,21R,25S,27Z,31S,33aS)-14,25-Di[(2S)-2-butanyl]-17-(2-carboxyethyl)-21-hydroxy-31-isobutyl-11-isopropyl-5,10,13,16,19,24,30,33-octaoxo-1,2,3,5a,6,7,8,10,11,12,13,14,15,16,17,1 8,19,19a,20,21,22,24,25,26,29,30,31,32,33,33a-triacontahydro-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-28-yl]carbonyl}-L-prolyl-L-leucyl-L-phenylalaninamide [ACD/IUPAC Name]
1-{[(5aS,11S,14S,17S,19aS,21R,25S,27Z,31S,33aS)-14,25-Di[(2S)-2-butanyl]-17-(2-carboxyéthyl)-21-hydroxy-31-isobutyl-11-isopropyl-5,10,13,16,19,24,30,33-octaoxo-1,2,3,5a,6,7,8,10,11,12,13,14,15,16,17,1 8,19,19a,20,21,22,24,25,26,29,30,31,32,33,33a-triacontahydro-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-28-yl]carbonyl}-L-prolyl-L-leucyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
callyaerin L
L-Phenylalaninamide, 1-[[(5aS,11S,14S,17S,19aS,21R,25S,27Z,31S,33aS)-17-(2-carboxyethyl)-1,2,3,5a,6,7,8,10,11,12,13,14,15,16,17,18,19,19a,20,21,22,24,25,26,29,30,31,32,33,33a-triacontahydro-21-hydroxy -11-(1-methylethyl)-14,25-bis[(1S)-1-methylpropyl]-31-(2-methylpropyl)-5,10,13,16,19,24,30,33-octaoxo-5H-tripyrrolo[1,2-a:1',2'-d:1'',2''-p][1,4,7,10,13,16,19,22,25]nonaazacycloheptacosin-28-yl]carbon yl]-L-prolyl-L-leucyl- [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: 1551.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 252.2±3.0 kJ/mol
Flash Point: 892.0±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 346.6±0.4 cm3
#H bond acceptors: 28
#H bond donors: 12
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 398 Å2
Polarizability: 137.4±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 1003.3±5.0 cm3

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