ChemSpider 2D Image | [(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-Acetoxy-15-[(2R)-3-formyl-3-buten-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0~1,14~.0~2,11~.0~5,10~]octadec-3-yl}oxy)-3,4,5-trihydroxytetrahy dro-2H-pyran-2-yl]methyl acetate | C37H56O10

[(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-Acetoxy-15-[(2R)-3-formyl-3-buten-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-3-yl}oxy)-3,4,5-trihydroxytetrahy dro-2H-pyran-2-yl]methyl acetate

  • Molecular FormulaC37H56O10
  • Average mass660.834 Da
  • Monoisotopic mass660.387329 Da
  • ChemSpider ID9977167

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

[(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-Acetoxy-15-[(2R)-3-formyl-3-buten-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-3-yl}oxy)-3,4,5-trihydroxytetrahy dro-2H-pyran-2-yl]methyl acetate [ACD/IUPAC Name]
[(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-Acetoxy-15-[(2R)-3-formyl-3-buten-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-3-yl}oxy)-3,4,5-trihydroxytetrahy dro-2H-pyran-2-yl]methyl-acetat [German] [ACD/IUPAC Name]
Acétate de [(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acétoxy-15-[(2R)-3-formyl-3-butén-2-yl]-2,6,6,10-tétraméthylpentacyclo[12.3.1.01,14.02,11.05,10]octadéc-3-yl}oxy)-3,4,5-trihyd 
roxytétrahydro-2H-pyran-2-yl]méthyle [French] [ACD/IUPAC Name]
[(2R,3S,4S,5R,6R)-6-({(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R)-3-formylbut-3-en-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadec-3-yl}oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]methyl acetate (non-preferred name)
cumindysodide A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451200/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 218.8±26.4 °C
Index of Refraction: 1.566
Molar Refractivity: 172.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12572.29
ACD/KOC (pH 5.5): 29919.15
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12572.18
ACD/KOC (pH 7.4): 29918.89
Polar Surface Area: 149 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 528.9±5.0 cm3

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