ChemSpider 2D Image | (1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.1~2,6~.0~1,11~.0~3,9~.0~14,18~]icos-19-yl benzoate | C29H37NO6

(1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl benzoate

  • Molecular FormulaC29H37NO6
  • Average mass495.607 Da
  • Monoisotopic mass495.262085 Da
  • ChemSpider ID22875036

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl benzoate [ACD/IUPAC Name]
(1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-Ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,2R,3S,6S,9S,10R,14R,17S,18R,19S)-12-éthyl-9-hydroxy-17-méthoxy-14-méthyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icos-19-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 131.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 16.29
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 87.62
ACD/KOC (pH 7.4): 677.66
Polar Surface Area: 85 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 373.6±5.0 cm3

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