ChemSpider 2D Image | Biexcisusin A, (rel)- | C48H70O16

Biexcisusin A, (rel)-

  • Molecular FormulaC48H70O16
  • Average mass903.060 Da
  • Monoisotopic mass902.466370 Da
  • ChemSpider ID28486858

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-11-Acetoxy-14-{2-[(1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-6,8-diacetoxy-3,11,14-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-yl]ethyl}-3 ,8,14-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-6-yl acetate [ACD/IUPAC Name]
(1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-11-Acetoxy-14-{2-[(1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-6,8-diacetoxy-3,11,14-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-14-yl]ethyl}-3 ,8,14-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-11-acétoxy-14-{2-[(1S,3S,4R,6S,8S,9R,10S,11S,13R,14S)-6,8-diacétoxy-3,11,14-trihydroxy-5,5,9-triméthyl-15-oxotétracyclo[11.2.1.01,10.04,9]hexadéc-14- 
yl]éthyl}-3,8,14-trihydroxy-5,5,9-triméthyl-15-oxotétracyclo[11.2.1.01,10.04,9]hexadéc-6-yle [French] [ACD/IUPAC Name]
Biexcisusin A, (rel)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 927.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.1±6.0 kJ/mol
Flash Point: 263.4±27.8 °C
Index of Refraction: 1.600
Molar Refractivity: 224.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.04
ACD/KOC (pH 5.5): 181.40
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.04
ACD/KOC (pH 7.4): 181.39
Polar Surface Area: 261 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 656.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement