ChemSpider 2D Image | O~15~-[(2S,3R,4S,5S,6S)-6-Carboxylato-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoato | C26H35O8

O15-[(2S,3R,4S,5S,6S)-6-Carboxylato-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoato

  • Molecular FormulaC26H35O8
  • Average mass475.552 Da
  • Monoisotopic mass475.233734 Da
  • ChemSpider ID76963085

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

O15-[(2S,3R,4S,5S,6S)-6-Carboxylato-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]retinoato [ACD/IUPAC Name]
O15-[(2S,3R,4S,5S,6S)-6-Carboxylato-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]rétinoïque acide [French] [ACD/IUPAC Name]
Retinoato, O15-[(2S,3R,4S,5S,6S)-6-carboxytetrahydro-3,4,5-trihydroxy-2H-pyran-2-yl]-, ion(1-) [ACD/Index Name]
1-O-(all-trans-retinoyl)-β-D-glucuronide(1-)
all-trans-retinoyl-1-O-(β-D-glucuronate)
all-trans-retinoyl-β-glucuronide(1-)
  • Miscellaneous

    • Chemical Class:

      A retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. ChEBI CHEBI:139181
      A retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of; the carboxylic acid function; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139181

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

Density:
Boiling Point: 670.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 220.1±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 5.49
ACD/KOC (pH 5.5): 17.07
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.89
Polar Surface Area: 136 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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