ChemSpider 2D Image | 5-{[(3beta)-28-Hydroxylupan-3-yl]oxy}-5-oxopentanoic acid | C35H58O5

5-{[(3β)-28-Hydroxylupan-3-yl]oxy}-5-oxopentanoic acid

  • Molecular FormulaC35H58O5
  • Average mass558.832 Da
  • Monoisotopic mass558.428406 Da
  • ChemSpider ID2282197

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

5-{[(3β)-28-Hydroxylupan-3-yl]oxy}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(3β)-28-Hydroxylupan-3-yl]oxy}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(3β)-28-hydroxylupan-3-yl]oxy}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, mono[(3β)-28-hydroxylupan-3-yl] ester [ACD/Index Name]
Pentanedioic acid mono-((1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroxymethyl-1-isopropyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester
Pentanedioic acid, mono[(3β)-28-hydroxylupan-3-yl] ester

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

AIDS224380 [DBID]
AIDS-224380 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 634.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 189.0±18.1 °C
Index of Refraction: 1.540
Molar Refractivity: 158.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.20
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 370945.97
ACD/KOC (pH 5.5): 182145.09
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 5832.08
ACD/KOC (pH 7.4): 2863.72
Polar Surface Area: 84 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 506.3±5.0 cm3

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