ChemSpider 2D Image | 1-[(7S,11R,12R,13R)-12,13-Dihydroxy-7-isobutyl-11-methoxy-6-(2-methoxybenzoyl)-1-oxa-6,9-diazacyclotetradecan-9-yl]-2-methoxyethanone | C27H44N2O8

1-[(7S,11R,12R,13R)-12,13-Dihydroxy-7-isobutyl-11-methoxy-6-(2-methoxybenzoyl)-1-oxa-6,9-diazacyclotetradecan-9-yl]-2-methoxyethanone

  • Molecular FormulaC27H44N2O8
  • Average mass524.647 Da
  • Monoisotopic mass524.309753 Da
  • ChemSpider ID80829240
  • 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)-12,13-Dihydroxy-7-isobutyl-11-methoxy-6-(2-methoxybenzoyl)-1-oxa-6,9-diazacyclotetradecan-9-yl]-2-methoxyethanon [German] [ACD/IUPAC Name]
1-[(7S,11R,12R,13R)-12,13-Dihydroxy-7-isobutyl-11-methoxy-6-(2-methoxybenzoyl)-1-oxa-6,9-diazacyclotetradecan-9-yl]-2-methoxyethanone [ACD/IUPAC Name]
1-[(7S,11R,12R,13R)-12,13-Dihydroxy-7-isobutyl-11-méthoxy-6-(2-méthoxybenzoyl)-1-oxa-6,9-diazacyclotétradécan-9-yl]-2-méthoxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-6-(2-methoxybenzoyl)-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxy- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.4±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.53
ACD/KOC (pH 5.5): 174.74
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.53
ACD/KOC (pH 7.4): 174.74
Polar Surface Area: 118 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 441.3±5.0 cm3

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