ChemSpider 2D Image | (3S,6R,9S,12S,15R,19R)-3-[(2S)-2-Butanyl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-diisobutyl-19-(9-methyldecyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C39H71N5O9

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

  • Molecular FormulaC39H71N5O9
  • Average mass754.009 Da
  • Monoisotopic mass753.525208 Da
  • ChemSpider ID35516863

  • 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-(9-methyldecyl)-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-(9-methyldecyl)-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-(9-méthyldécyl)-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)-19-(9-methyldecyl)-3-[(1S)-1-methylpropyl]-6,15-bis(2-methylpropyl)-, (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: 1027.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 170.0±6.0 kJ/mol
Flash Point: 575.1±34.3 °C
Index of Refraction: 1.463
Molar Refractivity: 202.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 160.32
ACD/KOC (pH 5.5): 1317.24
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 160.32
ACD/KOC (pH 7.4): 1317.24
Polar Surface Area: 212 Å2
Polarizability: 80.3±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 736.0±3.0 cm3

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