ChemSpider 2D Image | (6S,9S,12S,15S,18R,19R)-12-[(2S)-2-Butanyl]-19-hexyl-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C32H57N5O9

(6S,9S,12S,15S,18R,19R)-12-[(2S)-2-Butanyl]-19-hexyl-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC32H57N5O9
  • Average mass655.823 Da
  • Monoisotopic mass655.415649 Da
  • ChemSpider ID30808894
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6S,9S,12S,15S,18R,19R)-12-[(2S)-2-Butanyl]-19-hexyl-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(6S,9S,12S,15S,18R,19R)-12-[(2S)-2-Butanyl]-19-hexyl-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(6S,9S,12S,15S,18R,19R)-12-[(2S)-2-Butanyl]-19-hexyl-6-[(1R)-1-hydroxyéthyl]-9-(hydroxyméthyl)-15-isobutyl-16,18-diméthyl-1-oxa-4,7,10,13,16-pentaazacyclononadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone, 19-hexyl-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-12-[(1S)-1-methylpropyl]-15-(2-methylpropyl)-, (6S,9S,12S,15S,18R,19 R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 987.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.2±6.0 kJ/mol
Flash Point: 551.2±34.3 °C
Index of Refraction: 1.465
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.23
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.23
Polar Surface Area: 203 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 617.1±3.0 cm3

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