Deprecated ChemSpider Record

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ChemSpider 2D Image | 3-{[(2-Carboxycyclohexyl)carbonyl]oxy}-11-oxoolean-12-en-29-oic acid | C38H56O7

3-{[(2-Carboxycyclohexyl)carbonyl]oxy}-11-oxoolean-12-en-29-oic acid

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID429269

More details:





Date of deprecation: 12:39, Apr 22, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,2-Cyclohexanedicarboxylic acid, mono(29-hydroxy-11,29-dioxoolean-12-en-3-yl) ester [ACD/Index Name]
3-{[(2-Carboxycyclohexyl)carbonyl]oxy}-11-oxoolean-12-en-29-oic acid [ACD/IUPAC Name]
3-{[(2-Carboxycyclohexyl)carbonyl]oxy}-11-oxoolean-12-en-29-säure [German] [ACD/IUPAC Name]
Acide 3-{[(2-carboxycyclohexyl)carbonyl]oxy}-11-oxooléan-12-én-29-oïque [French] [ACD/IUPAC Name]
Cicloxolone [INN]

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

AIDS113828 [DBID]
AIDS-113828 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 216.4±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 170.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 8050.01
ACD/KOC (pH 5.5): 5850.24
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 16.49
ACD/KOC (pH 7.4): 11.98
Polar Surface Area: 118 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 522.0±5.0 cm3

Click to predict properties on the Chemicalize site






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