ChemSpider 2D Image | 1-{(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-6,10-diazacyclopentadecan-10-yl}ethanone | C22H40N4O5

1-{(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-6,10-diazacyclopentadecan-10-yl}ethanone

  • Molecular FormulaC22H40N4O5
  • Average mass440.577 Da
  • Monoisotopic mass440.299866 Da
  • ChemSpider ID80827931

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-{(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-6,10-diazacyclopentadecan-10-yl}ethanon [German] [ACD/IUPAC Name]
1-{(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-6,10-diazacyclopentadecan-10-yl}ethanone [ACD/IUPAC Name]
1-{(12S,13S,14S)-13,14-Dihydroxy-12-méthoxy-6-[(1-propyl-1H-pyrazol-4-yl)méthyl]-1-oxa-6,10-diazacyclopentadécan-10-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-oxa-6,10-diazacyclopentadec-10-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 619.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.4±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.75
Polar Surface Area: 100 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 368.8±7.0 cm3

Click to predict properties on the Chemicalize site


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