ChemSpider 2D Image | (3R,6S)-6-{[(2R)-2-{(4R,5S,6R)-6-[(1E)-3,3-Dimethyl-1-buten-1-yl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl}-2-methoxyacetyl]amino}-7-oxo-3-azepanyl cyclopentanecarboxylate | C27H44N2O8

(3R,6S)-6-{[(2R)-2-{(4R,5S,6R)-6-[(1E)-3,3-Dimethyl-1-buten-1-yl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl}-2-methoxyacetyl]amino}-7-oxo-3-azepanyl cyclopentanecarboxylate

  • Molecular FormulaC27H44N2O8
  • Average mass524.647 Da
  • Monoisotopic mass524.309753 Da
  • ChemSpider ID10002138
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3R,6S)-6-{[(2R)-2-{(4R,5S,6R)-6-[(1E)-3,3-Dimethyl-1-buten-1-yl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl}-2-methoxyacetyl]amino}-7-oxo-3-azepanyl cyclopentanecarboxylate [ACD/IUPAC Name]
(3R,6S)-6-{[(2R)-2-{(4R,5S,6R)-6-[(1E)-3,3-Dimethyl-1-buten-1-yl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl}-2-methoxyacetyl]amino}-7-oxo-3-azepanyl-cyclopentancarboxylat [German] [ACD/IUPAC Name]
Cyclopentanecarboxylate de (3R,6S)-6-{[(2R)-2-{(4R,5S,6R)-6-[(1E)-3,3-diméthyl-1-butén-1-yl]-5-hydroxy-2,2-diméthyl-1,3-dioxan-4-yl}-2-méthoxyacétyl]amino}-7-oxo-3-azépanyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 704.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.9±6.0 kJ/mol
Flash Point: 380.1±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.11
ACD/KOC (pH 5.5): 699.10
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.10
ACD/KOC (pH 7.4): 699.08
Polar Surface Area: 132 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 439.6±5.0 cm3

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