Found 7 results

Search term: MF = 'C_{41}H_{67}N_{5}O_{9}'
ChemSpider 2D Image | (6S,9S,12S,15S,18R,19R)-9-[(Benzyloxy)methyl]-12-[(2R)-2-butanyl]-6-[(1S)-1-hydroxyethyl]-15-isobutyl-16,18-dimethyl-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C41H67N5O9

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

  • Molecular FormulaC41H67N5O9
  • Average mass773.999 Da
  • Monoisotopic mass773.493896 Da
  • ChemSpider ID9962277

  • 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)-9-[(Benzyloxy)methyl]-12-[(2R)-2-butanyl]-6-[(1S)-1-hydroxyethyl]-15-isobutyl-16,18-dimethyl-19-octyl-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)-9-[(Benzyloxy)methyl]-12-[(2R)-2-butanyl]-6-[(1S)-1-hydroxyethyl]-15-isobutyl-16,18-dimethyl-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(6S,9S,12S,15S,18R,19R)-9-[(Benzyloxy)méthyl]-12-[(2R)-2-butanyl]-6-[(1S)-1-hydroxyéthyl]-15-isobutyl-16,18-diméthyl-19-octyl-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, 6-[(1S)-1-hydroxyethyl]-16,18-dimethyl-12-[(1R)-1-methylpropyl]-15-(2-methylpropyl)-19-octyl-9-[(phenylmethoxy)methyl]-, (6S,9S,12S,15 S,18R,19R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1019.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.0±3.0 kJ/mol
Flash Point: 570.2±34.3 °C
Index of Refraction: 1.480
Molar Refractivity: 209.2±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.90
ACD/KOC (pH 5.5): 1799.48
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.90
ACD/KOC (pH 7.4): 1799.47
Polar Surface Area: 192 Å2
Polarizability: 82.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 736.2±3.0 cm3

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