ChemSpider 2D Image | 1-[(7S,11R,12R,13R)-6-(3,4-Dimethoxybenzoyl)-12,13-dihydroxy-7-isobutyl-11-methoxy-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone | C27H44N2O8

1-[(7S,11R,12R,13R)-6-(3,4-Dimethoxybenzoyl)-12,13-dihydroxy-7-isobutyl-11-methoxy-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone

  • Molecular FormulaC27H44N2O8
  • Average mass524.647 Da
  • Monoisotopic mass524.309753 Da
  • ChemSpider ID80829315
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-[(7S,11R,12R,13R)-6-(3,4-Dimethoxybenzoyl)-12,13-dihydroxy-7-isobutyl-11-methoxy-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanon [German] [ACD/IUPAC Name]
1-[(7S,11R,12R,13R)-6-(3,4-Dimethoxybenzoyl)-12,13-dihydroxy-7-isobutyl-11-methoxy-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone [ACD/IUPAC Name]
1-[(7S,11R,12R,13R)-6-(3,4-Diméthoxybenzoyl)-12,13-dihydroxy-7-isobutyl-11-méthoxy-1-oxa-6,9-diazacyclotétradécan-9-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(7S,11R,12R,13R)-6-(3,4-dimethoxybenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.7±32.9 °C
Index of Refraction: 1.547
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.31
ACD/KOC (pH 5.5): 256.71
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.31
ACD/KOC (pH 7.4): 256.71
Polar Surface Area: 118 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 440.9±5.0 cm3

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