ChemSpider 2D Image | Levothyroxine phenolic glucuronide | C21H19I4NO10

Levothyroxine phenolic glucuronide

  • Molecular FormulaC21H19I4NO10
  • Average mass952.994 Da
  • Monoisotopic mass952.718750 Da
  • ChemSpider ID134339
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-Amino-2-carboxyethyl]-2,6-diiodphenoxy}-2,6-diiodphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
21462-56-6 [RN]
Acide (2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyéthyl]-2,6-diiodophénoxy}-2,6-diiodophénoxy)-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, 4-[4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy]-2,6-diiodophenyl [ACD/Index Name]
Levothyroxine phenolic glucuronide
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
(S)-4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl β-D-glucopyranosiduronic acid
(S)-4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl β-δ-glucopyranosiduronate
(S)-4-[4-(2-amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl β-δ-Glucopyranosiduronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 2.5±0.1 g/cm3
Boiling Point: 888.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.3±3.0 kJ/mol
Flash Point: 491.3±34.3 °C
Index of Refraction: 1.786
Molar Refractivity: 159.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.47
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 94.2±3.0 dyne/cm
Molar Volume: 377.1±3.0 cm3

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