Deprecated ChemSpider Record

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ChemSpider 2D Image | (3R,3'S,5R,6S,6'R,8'R)-3,5'-Dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'-yl acetate | C42H58O6

(3R,3'S,5R,6S,6'R,8'R)-3,5'-Dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-β,β-caroten-3'-yl acetate

  • Molecular FormulaC42H58O6
  • Average mass658.906 Da
  • Monoisotopic mass658.423340 Da
  • ChemSpider ID10479042

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

Date of deprecation: 16:49, Aug 26, 2014
Reason for deprecation: Deprecate record: Due to incorrect usage of stereowdges have missing stereochemistry see CSID:21864745 for correct cmpd

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 764.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.9±6.0 kJ/mol
Flash Point: 223.0±26.4 °C
Index of Refraction: 1.560
Molar Refractivity: 195.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 525594.94
ACD/KOC (pH 5.5): 432925.91
ACD/LogD (pH 7.4): 7.83
ACD/BCF (pH 7.4): 525594.94
ACD/KOC (pH 7.4): 432925.91
Polar Surface Area: 96 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 604.5±5.0 cm3

Click to predict properties on the Chemicalize site


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