ChemSpider 2D Image | 2-Methoxyestrone 3-glucuronide | C24H32O8

2-Methoxyestrone 3-glucuronide

  • Molecular FormulaC24H32O8
  • Average mass448.506 Da
  • Monoisotopic mass448.209717 Da
  • ChemSpider ID17216256

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-Methoxyestrone 3-glucuronide
(8R,9S,13S,14S)-2-Methoxy-13-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-on [German] [ACD/IUPAC Name]
(8R,9S,13S,14S)-2-Methoxy-13-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-on (non-preferred name) [German] [ACD/IUPAC Name]
(8R,9S,13S,14S)-2-Methoxy-13-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one [ACD/IUPAC Name]
(8R,9S,13S,14S)-2-Méthoxy-13-méthyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tétrahydroxytétrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-décahydro-17H-cyclopenta[a]phénanthrén-17-one [French] [ACD/IUPAC Name]
(8R,9S,13S,14S)-2-Methoxy-13-methyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one (non-preferred name) [ACD/IUPAC Name]
(8R,9S,13S,14S)-2-Méthoxy-13-méthyl-3-{[(2R,3R,4S,5S,6S)-3,4,5,6-tétrahydroxytétrahydro-2H-pyran-2-yl]oxy}-6,7,8,9,11,12,13,14,15,16-décahydro-17H-cyclopenta[a]phénanthrén-17-one (non-preferred name) [French] [ACD/IUPAC Name]
25577-70-2 [RN]
(1S,10R,11S,15S)-4-methoxy-15-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
(1S,10R,11S,15S)-4-methoxy-15-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 645.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 220.0±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 195.94
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.18
ACD/KOC (pH 7.4): 195.93
Polar Surface Area: 126 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 323.2±3.0 cm3

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