ChemSpider 2D Image | 1-[(12S,13S,14S)-13,14-Dihydroxy-6-{4-[(1-hydroxycyclohexyl)methoxy]benzyl}-12-methoxy-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone | C29H48N2O7

1-[(12S,13S,14S)-13,14-Dihydroxy-6-{4-[(1-hydroxycyclohexyl)methoxy]benzyl}-12-methoxy-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone

  • Molecular FormulaC29H48N2O7
  • Average mass536.701 Da
  • Monoisotopic mass536.346130 Da
  • ChemSpider ID80827960

  • 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-6-{4-[(1-hydroxycyclohexyl)methoxy]benzyl}-12-methoxy-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanon [German] [ACD/IUPAC Name]
1-[(12S,13S,14S)-13,14-Dihydroxy-6-{4-[(1-hydroxycyclohexyl)methoxy]benzyl}-12-methoxy-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone [ACD/IUPAC Name]
1-[(12S,13S,14S)-13,14-Dihydroxy-6-{4-[(1-hydroxycyclohexyl)méthoxy]benzyl}-12-méthoxy-1-oxa-6,10-diazacyclopentadécan-10-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(12S,13S,14S)-13,14-dihydroxy-6-[[4-[(1-hydroxycyclohexyl)methoxy]phenyl]methyl]-12-methoxy-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: 706.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 380.8±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 146.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 54.31
Polar Surface Area: 112 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 448.3±5.0 cm3

Click to predict properties on the Chemicalize site


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