ChemSpider 2D Image | [(3S,6S,9S,12S)-12-Benzyl-9-[(2S)-2-butanyl]-3-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl]acetic acid | C25H35N5O8

[(3S,6S,9S,12S)-12-Benzyl-9-[(2S)-2-butanyl]-3-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl]acetic acid

  • Molecular FormulaC25H35N5O8
  • Average mass533.574 Da
  • Monoisotopic mass533.248535 Da
  • ChemSpider ID9039703

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(3S,6S,9S,12S)-12-Benzyl-9-[(2S)-2-butanyl]-3-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl]acetic acid [ACD/IUPAC Name]
[(3S,6S,9S,12S)-12-Benzyl-9-[(2S)-2-butanyl]-3-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-6-yl]essigsäure [German] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclohexadecane-6-acetic acid, 3-(hydroxymethyl)-9-[(1S)-1-methylpropyl]-2,5,8,11,14-pentaoxo-12-(phenylmethyl)-, (3S,6S,9S,12S)- [ACD/Index Name]
Acide [(3S,6S,9S,12S)-12-benzyl-9-[(2S)-2-butanyl]-3-(hydroxyméthyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclohexadécan-6-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1052.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.4±3.0 kJ/mol
Flash Point: 590.6±34.3 °C
Index of Refraction: 1.510
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 444.2±3.0 cm3

Click to predict properties on the Chemicalize site


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