ChemSpider 2D Image | (3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxo-propyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]carbamoyl]prop-1-enyl]-3-hydroxy-tetradecanamide | C57H86N12O16

(3R)-N-[(E)-1-[[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-amino-3-oxo-propyl)-15-ethylidene-6,21-bis(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-3-(3H-imidazol-4-ylmethyl)-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]carbamoyl]prop-1-enyl]-3-hydroxy-tetradecanamide

  • Molecular FormulaC57H86N12O16
  • Average mass1195.364 Da
  • Monoisotopic mass1194.628418 Da
  • ChemSpider ID8052593

  • 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

(3R)-N-[(2E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-Amino-3-oxopropyl)-15-ethyliden-18-(4-hydroxybenzyl)-21-[(1R)-1-hydroxyethyl]-6-[(1S)-1-hydroxyethyl]-3-(1H-imidazol-5-ylmethyl)-7,25-dimethyl-2, 5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-buten-2-yl]-3-hydroxytetradecanamid [German] [ACD/IUPAC Name]
(3R)-N-[(2E)-1-{[(3S,6S,12R,15E,18R,21R,24S,25R)-12-(3-Amino-3-oxopropyl)-15-éthylidène-18-(4-hydroxybenzyl)-21-[(1R)-1-hydroxyéthyl]-6-[(1S)-1-hydroxyéthyl]-3-(1H-imidazol-5-ylméthyl)-7,25-diméthyl-2 ,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-butén-2-yl]-3-hydroxytétradécanamide [French] [ACD/IUPAC Name]
Sch 20561

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1624.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 267.1±3.0 kJ/mol
Flash Point: 936.5±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 308.4±0.4 cm3
#H bond acceptors: 28
#H bond donors: 15
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 432 Å2
Polarizability: 122.3±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 894.9±5.0 cm3

Click to predict properties on the Chemicalize site


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