ChemSpider 2D Image | (3S,6S,9R,12S,19S)-3-Benzyl-19-(2-hexanyl)-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone | C34H53N5O7

(3S,6S,9R,12S,19S)-3-Benzyl-19-(2-hexanyl)-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

  • Molecular FormulaC34H53N5O7
  • Average mass643.814 Da
  • Monoisotopic mass643.394470 Da
  • ChemSpider ID24692523

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,6S,9R,12S,19S)-3-Benzyl-19-(2-hexanyl)-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,19S)-3-Benzyl-19-(2-hexanyl)-9-isobutyl-12-isopropyl-6-methyl-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6S,9R,12S,19S)-3-Benzyl-19-(2-hexanyl)-9-isobutyl-12-isopropyl-6-méthyl-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-methyl-12-(1-methylethyl)-19-(1-methylpentyl)-9-(2-methylpropyl)-3-(phenylmethyl)-, (3S,6S,9R,12S,19S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465774/
scopularide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 981.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.2±3.0 kJ/mol
Flash Point: 547.3±34.3 °C
Index of Refraction: 1.479
Molar Refractivity: 173.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.00
ACD/KOC (pH 5.5): 682.68
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.00
ACD/KOC (pH 7.4): 682.68
Polar Surface Area: 172 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 610.2±3.0 cm3

Click to predict properties on the Chemicalize site


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