ChemSpider 2D Image | 3-{(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,2 6,29-decaoxo-3-[(2S)-13-oxo-2-hexadecanyl]dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl}propanamide | C59H100N12O17

3-{(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,2 6,29-decaoxo-3-[(2S)-13-oxo-2-hexadecanyl]dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl}propanamide

  • Molecular FormulaC59H100N12O17
  • Average mass1249.495 Da
  • Monoisotopic mass1248.732910 Da
  • ChemSpider ID28647267

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

1H-Pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontine-19-propanamide, 28-(2-amino-2-oxoethyl)-10-ethylidenedotriacontahydro-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methox yethyl]-22,27-dimethyl-7-(1-methylethyl)-3-[(1S)-1-methyl-12-oxopentadecyl]-1,5,8,11,14,17,20,23,26,29-decaoxo-, (3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)- [ACD/Index Name]
3-{(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethyliden-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,26 ,29-decaoxo-3-[(2S)-13-oxo-2-hexadecanyl]dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl}propanamid [German] [ACD/IUPAC Name]
3-{(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(2-Amino-2-oxoethyl)-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-22,27-dimethyl-1,5,8,11,14,17,20,23,2 6,29-decaoxo-3-[(2S)-13-oxo-2-hexadecanyl]dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]decaazacyclohentriacontin-19-yl}propanamide [ACD/IUPAC Name]
3-{(3R,4R,7S,10E,13S,16S,19S,22R,25S,28S,33aS)-28-(2-Amino-2-oxoéthyl)-10-éthylidène-4-hydroxy-13,16-bis[(1R)-1-hydroxyéthyl]-7-isopropyl-25-[(1R)-1-méthoxyéthyl]-22,27-diméthyl-1,5,8,11,14,17,20,23,2 6,29-décaoxo-3-[(2S)-13-oxo-2-hexadécanyl]dotriacontahydro-1H-pyrrolo[2,1-c][1,4,7,10,13,16,19,22,25,28]décaazacyclohéntriacontin-19-yl}propanamide [French] [ACD/IUPAC 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: 1553.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 270.5±6.0 kJ/mol
Flash Point: 893.2±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 322.6±0.4 cm3
#H bond acceptors: 29
#H bond donors: 15
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -5.55
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability: 127.9±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 979.3±5.0 cm3

Click to predict properties on the Chemicalize site


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