ChemSpider 2D Image | (3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-diisobutyl-19-[(2Z)-2-nonen-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C37H65N5O9

(3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-diisobutyl-19-[(2Z)-2-nonen-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC37H65N5O9
  • Average mass723.940 Da
  • Monoisotopic mass723.478210 Da
  • ChemSpider ID35516861

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-diisobutyl-19-[(2Z)-2-nonen-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-diisobutyl-19-[(2Z)-2-nonen-1-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyéthyl]-12-(hydroxyméthyl)-6,15-diisobutyl-19-[(2Z)-2-nonén-1-yl]-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, 9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-[(1S)-1-methylpropyl]-6,15-bis(2-methylpropyl)-19-[(2Z)-2-nonen-1-yl]-, (3S,6R,9S,12S,15R ,19R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1026.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.8±6.0 kJ/mol
Flash Point: 574.3±34.3 °C
Index of Refraction: 1.468
Molar Refractivity: 193.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.67
ACD/KOC (pH 5.5): 449.21
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.67
ACD/KOC (pH 7.4): 449.21
Polar Surface Area: 212 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 696.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement