ChemSpider 2D Image | callyaerin D | C69H107N15O15

callyaerin D

  • Molecular FormulaC69H107N15O15
  • Average mass1386.679 Da
  • Monoisotopic mass1385.807129 Da
  • ChemSpider ID27025388

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

1-({(6S,9S,12S,14Z,18S,20aS,25aS,27R,30aS)-6-Benzyl-9,12-di[(2S)-2-butanyl]-27-hydroxy-18-isobutyl-5,8,11,17,20,25,30-heptaoxo-2,3,5,6,7,8,9,10,11,12,13,16,17,18,19,20,20a,21,22,23,25a,26,27,28,30,30a -hexacosahydro-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-15-yl}carbonyl)-L-prolyl-L-isoleucyl-L-asparaginyl-L-alanyl-L-isoleucinamid [German] [ACD/IUPAC Name]
1-({(6S,9S,12S,14Z,18S,20aS,25aS,27R,30aS)-6-Benzyl-9,12-di[(2S)-2-butanyl]-27-hydroxy-18-isobutyl-5,8,11,17,20,25,30-heptaoxo-2,3,5,6,7,8,9,10,11,12,13,16,17,18,19,20,20a,21,22,23,25a,26,27,28,30,30a -hexacosahydro-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-15-yl}carbonyl)-L-prolyl-L-isoleucyl-L-asparaginyl-L-alanyl-L-isoleucinamide [ACD/IUPAC Name]
1-({(6S,9S,12S,14Z,18S,20aS,25aS,27R,30aS)-6-Benzyl-9,12-di[(2S)-2-butanyl]-27-hydroxy-18-isobutyl-5,8,11,17,20,25,30-heptaoxo-2,3,5,6,7,8,9,10,11,12,13,16,17,18,19,20,20a,21,22,23,25a,26,27,28,30,30a -hexacosahydro-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotétracosin-15-yl}carbonyl)-L-prolyl-L-isoleucyl-L-asparaginyl-L-alanyl-L-isoleucinamide [French] [ACD/IUPAC Name]
callyaerin D
L-Isoleucinamide, 1-[[(6S,9S,12S,14Z,18S,20aS,25aS,27R,30aS)-2,3,5,6,7,8,9,10,11,12,13,16,17,18,19,20,20a,21,22,23,25a,26,27,28,30,30a-hexacosahydro-27-hydroxy-9,12-bis[(1S)-1-methylpropyl]-18-(2-meth ylpropyl)-5,8,11,17,20,25,30-heptaoxo-6-(phenylmethyl)-1H,25H-tripyrrolo[1,2-a:1',2'-d:1'',2''-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-15-yl]carbonyl]-L-prolyl-L-isoleucyl-L-asparaginyl-L-alany l- [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: 1613.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 264.7±3.0 kJ/mol
Flash Point: 929.5±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 366.4±0.4 cm3
#H bond acceptors: 30
#H bond donors: 14
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 432 Å2
Polarizability: 145.2±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 1061.6±5.0 cm3

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