ChemSpider 2D Image | (4S,6R,7R,11Z)-4-Hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate | C21H31NO9

(4S,6R,7R,11Z)-4-Hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate

  • Molecular FormulaC21H31NO9
  • Average mass441.472 Da
  • Monoisotopic mass441.199890 Da
  • ChemSpider ID81423667

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(4S,6R,7R,11Z)-4-Hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl acetate [ACD/IUPAC Name]
(4S,6R,7R,11Z)-4-Hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl-acetat [German] [ACD/IUPAC Name]
2,9-Dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione, 7-(acetyloxy)-4-hydroxy-4-[(1S)-1-hydroxyethyl]-6,7,14-trimethyl-, (4S,6R,7R,11Z)- [ACD/Index Name]
Acétate de (4S,6R,7R,11Z)-4-hydroxy-4-[(1S)-1-hydroxyéthyl]-6,7,14-triméthyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadéc-11-én-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 636.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±6.0 kJ/mol
Flash Point: 338.6±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 40.15
Polar Surface Area: 140 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 338.7±5.0 cm3

Click to predict properties on the Chemicalize site


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