ChemSpider 2D Image | Methyl (2E)-4-({3-[8-(hydroxymethyl)-2,12-diisobutyl-3,6,9,11,13-pentaoxo-1,4,7,10-tetraazacyclotridecan-5-yl]propanoyl}amino)-6-methyl-2-heptenoate | C30H49N5O9

Methyl (2E)-4-({3-[8-(hydroxymethyl)-2,12-diisobutyl-3,6,9,11,13-pentaoxo-1,4,7,10-tetraazacyclotridecan-5-yl]propanoyl}amino)-6-methyl-2-heptenoate

  • Molecular FormulaC30H49N5O9
  • Average mass623.738 Da
  • Monoisotopic mass623.353027 Da
  • ChemSpider ID24709989

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-4-({3-[8-(Hydroxyméthyl)-2,12-diisobutyl-3,6,9,11,13-pentaoxo-1,4,7,10-tétraazacyclotridécan-5-yl]propanoyl}amino)-6-méthyl-2-hepténoate de méthyle [French] [ACD/IUPAC Name]
2-Heptenoic acid, 4-[[3-[8-(hydroxymethyl)-2,12-bis(2-methylpropyl)-3,6,9,11,13-pentaoxo-1,4,7,10-tetraazacyclotridec-5-yl]-1-oxopropyl]amino]-6-methyl-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-({3-[8-(hydroxymethyl)-2,12-diisobutyl-3,6,9,11,13-pentaoxo-1,4,7,10-tetraazacyclotridecan-5-yl]propanoyl}amino)-6-methyl-2-heptenoate [ACD/IUPAC Name]
Methyl-(2E)-4-({3-[8-(hydroxymethyl)-2,12-diisobutyl-3,6,9,11,13-pentaoxo-1,4,7,10-tetraazacyclotridecan-5-yl]propanoyl}amino)-6-methyl-2-heptenoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500747/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 956.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.9±6.0 kJ/mol
Flash Point: 532.2±34.3 °C
Index of Refraction: 1.479
Molar Refractivity: 159.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 52.90
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.54
Polar Surface Area: 209 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 564.2±3.0 cm3

Click to predict properties on the Chemicalize site


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