ChemSpider 2D Image | (9Z,12Z)-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetr acosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamide | C52H81N7O16

(9Z,12Z)-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetr acosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamide

  • Molecular FormulaC52H81N7O16
  • Average mass1060.237 Da
  • Monoisotopic mass1059.573975 Da
  • ChemSpider ID13183660

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(9Z,12Z)-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetr acosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamid [German] [ACD/IUPAC Name]
(9Z,12Z)-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1S)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetr acosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamide [ACD/IUPAC Name]
(9Z,12Z)-N-{(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphényl)éthyl]-2,11,12,15-tétrahydroxy-6,20-bis[(1S)-1-hydroxyéthyl]-16-méthyl-5,8,14,19,22,25-hexaoxotétr acosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-9,12-octadécadiénamide [French] [ACD/IUPAC Name]
9,12-Octadecadienamide, N-[(2R,6S,9S,11R,12S,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-2,11,12,15-tetrahydroxy-6,20-bis[(1S)-1-hydroxyethyl]-16-methy l-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-, (9Z,12Z)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1384.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 219.8±3.0 kJ/mol
Flash Point: 790.8±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 273.8±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 368 Å2
Polarizability: 108.5±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 772.7±5.0 cm3

Click to predict properties on the Chemicalize site


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