ChemSpider 2D Image | 1-[(7S,8S,12S,13S,14S)-13,14-Dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-6-(1H-pyrazol-4-ylmethyl)-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone | C29H46N4O6

1-[(7S,8S,12S,13S,14S)-13,14-Dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-6-(1H-pyrazol-4-ylmethyl)-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone

  • Molecular FormulaC29H46N4O6
  • Average mass546.699 Da
  • Monoisotopic mass546.341736 Da
  • ChemSpider ID80830140

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-[(7S,8S,12S,13S,14S)-13,14-Dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-6-(1H-pyrazol-4-ylmethyl)-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanon [German] [ACD/IUPAC Name]
1-[(7S,8S,12S,13S,14S)-13,14-Dihydroxy-8-isopropyl-12-methoxy-7-(3-methoxyphenyl)-6-(1H-pyrazol-4-ylmethyl)-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone [ACD/IUPAC Name]
1-[(7S,8S,12S,13S,14S)-13,14-Dihydroxy-8-isopropyl-12-méthoxy-7-(3-méthoxyphényl)-6-(1H-pyrazol-4-ylméthyl)-1-oxa-6,10-diazacyclopentadécan-10-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(7S,8S,12S,13S,14S)-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-(1-methylethyl)-6-(1H-pyrazol-4-ylmethyl)-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: 725.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 392.8±32.9 °C
Index of Refraction: 1.574
Molar Refractivity: 149.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 14.29
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 33.98
ACD/KOC (pH 7.4): 385.48
Polar Surface Area: 120 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 454.2±5.0 cm3

Click to predict properties on the Chemicalize site


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