ChemSpider 2D Image | Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bS)-1-formyl-3-(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-13-oxo-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a
-carboxylate | C31H44O5

Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bS)-1-formyl-3-(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-13-oxo-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a -carboxylate

  • Molecular FormulaC31H44O5
  • Average mass496.678 Da
  • Monoisotopic mass496.318878 Da
  • ChemSpider ID65017590
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bS)-1-Formyl-3-(hydroxyméthyl)-3,5a,5b,10,11,13b-hexaméthyl-13-oxo-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadécahydro-7aH-cyclopenta[a]chrysène-7a-carbox ylate de méthyle [French] [ACD/IUPAC Name]
7aH-Cyclopenta[a]chrysene-7a-carboxylic acid, 1-formyl-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-3-(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-13-oxo-, methyl ester, (3R,3aR,5aR,5bS,7 aS,10R,11S,11aS,13aS,13bS)- [ACD/Index Name]
Methyl (3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bS)-1-formyl-3-(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-13-oxo-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysene-7a -carboxylate [ACD/IUPAC Name]
Methyl-(3R,3aR,5aR,5bS,7aS,10R,11S,11aS,13aS,13bS)-1-formyl-3-(hydroxymethyl)-3,5a,5b,10,11,13b-hexamethyl-13-oxo-3,3a,4,5,5a,5b,6,7,8,9,10,11,11a,13,13a,13b-hexadecahydro-7aH-cyclopenta[a]chrysen-7a- carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 187.2±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3587.03
ACD/KOC (pH 5.5): 12191.96
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3587.03
ACD/KOC (pH 7.4): 12191.96
Polar Surface Area: 81 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 426.8±5.0 cm3

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