ChemSpider 2D Image | callipeltoside A | C35H48ClNO10

callipeltoside A

  • Molecular FormulaC35H48ClNO10
  • Average mass678.209 Da
  • Monoisotopic mass677.296692 Da
  • ChemSpider ID9961930

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3aR,4S,6R,7R,7aR)-6-{[(1S,5R,7E,9R,10R,11R,12R,13S)-5-{(1E,3E)-6-[(1S,2R)-2-Chlorcyclopropyl]-1,3-hexadien-5-in-1-yl}-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-en -13-yl]oxy}-7-methoxy-4,7a-dimethyltetrahydro-4H-pyrano[3,4-d][1,3]oxazol-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,4S,6R,7R,7aR)-6-{[(1S,5R,7E,9R,10R,11R,12R,13S)-5-{(1E,3E)-6-[(1S,2R)-2-Chlorocyclopropyl]-1,3-hexadien-5-yn-1-yl}-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-7-e n-13-yl]oxy}-7-methoxy-4,7a-dimethyltetrahydro-4H-pyrano[3,4-d][1,3]oxazol-2(3H)-one [ACD/IUPAC Name]
(3aR,4S,6R,7R,7aR)-6-{[(1S,5R,7E,9R,10R,11R,12R,13S)-5-{(1E,3E)-6-[(1S,2R)-2-Chlorocyclopropyl]-1,3-hexadién-5-yn-1-yl}-1-hydroxy-9-méthoxy-7,10,12-triméthyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadéc-7-é n-13-yl]oxy}-7-méthoxy-4,7a-diméthyltétrahydro-4H-pyrano[3,4-d][1,3]oxazol-2(3H)-one [French] [ACD/IUPAC Name]
4H-Pyrano[3,4-d]oxazol-2(3H)-one, 6-[[(1S,5R,7E,9R,10R,11R,12R,13S)-5-[(1E,3E)-6-[(1S,2R)-2-chlorocyclopropyl]-1,3-hexadien-5-yn-1-yl]-1-hydroxy-9-methoxy-7,10,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3 .1]pentadec-7-en-13-yl]oxy]tetrahydro-7-methoxy-4,7a-dimethyl-, (3aR,4S,6R,7R,7aR)- [ACD/Index Name]
callipeltoside A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 845.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.7±6.0 kJ/mol
Flash Point: 464.9±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 173.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2459.61
ACD/KOC (pH 5.5): 9306.29
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2458.22
ACD/KOC (pH 7.4): 9301.05
Polar Surface Area: 131 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 528.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement