ChemSpider 2D Image | 4-({(1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,11a-tetramethyl-3a-[(2-propyn-1-yloxy)carbonyl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)butanoic acid | C36H54O5

4-({(1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,11a-tetramethyl-3a-[(2-propyn-1-yloxy)carbonyl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)butanoic acid

  • Molecular FormulaC36H54O5
  • Average mass566.811 Da
  • Monoisotopic mass566.397095 Da
  • ChemSpider ID58116384
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

3aH-Cyclopenta[a]chrysene-3a-carboxylic acid, 9-(3-carboxypropoxy)eicosahydro-5a,5b,8,11a-tetramethyl-1-(1-methylethenyl)-, 3a-(2-propyn-1-yl) ester, (1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)- [ACD/Index Name]
4-({(1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,11a-tetramethyl-3a-[(2-propin-1-yloxy)carbonyl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)butansäure [German] [ACD/IUPAC Name]
4-({(1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)-1-Isopropenyl-5a,5b,8,11a-tetramethyl-3a-[(2-propyn-1-yloxy)carbonyl]icosahydro-1H-cyclopenta[a]chrysen-9-yl}oxy)butanoic acid [ACD/IUPAC Name]
Acide 4-({(1R,3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aR,13bR)-1-isopropényl-5a,5b,8,11a-tétraméthyl-3a-[(2-propyn-1-yloxy)carbonyl]icosahydro-1H-cyclopenta[a]chrysén-9-yl}oxy)butanoïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3338589/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 192.1±22.2 °C
Index of Refraction: 1.543
Molar Refractivity: 161.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 7.77
ACD/BCF (pH 5.5): 284542.94
ACD/KOC (pH 5.5): 152464.72
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 4477.82
ACD/KOC (pH 7.4): 2399.32
Polar Surface Area: 73 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 510.7±5.0 cm3

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