ChemSpider 2D Image | 1,1'-{[(2S,5S,8S,14R)-14-(4-Hydroxybenzyl)-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecane-2,5-diyl]di-3,1-propanediyl}diurea | C36H45N9O8

1,1'-{[(2S,5S,8S,14R)-14-(4-Hydroxybenzyl)-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecane-2,5-diyl]di-3,1-propanediyl}diurea

  • Molecular FormulaC36H45N9O8
  • Average mass731.798 Da
  • Monoisotopic mass731.339111 Da
  • ChemSpider ID28667753

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,1'-{[(2S,5S,8S,14R)-14-(4-Hydroxybenzyl)-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2,5-diyl]di-3,1-propandiyl}diharnstoff [German] [ACD/IUPAC Name]
1,1'-{[(2S,5S,8S,14R)-14-(4-Hydroxybenzyl)-8-(2-naphthylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecane-2,5-diyl]di-3,1-propanediyl}diurea [ACD/IUPAC Name]
1,1'-{[(2S,5S,8S,14R)-14-(4-Hydroxybenzyl)-8-(2-naphtylméthyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadécane-2,5-diyl]di-3,1-propanediyl}diurée [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: 1192.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 182.9±3.0 kJ/mol
Flash Point: 675.0±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 193.1±0.3 cm3
#H bond acceptors: 17
#H bond donors: 12
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.05
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.00
Polar Surface Area: 276 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 578.3±3.0 cm3

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