ChemSpider 2D Image | (4R,9beta,16alpha,20R)-16,20-Dihydroxy-20-[(6R)-6-(2-hydroxy-2-propanyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]-9,10,14-trimethyl-1,11-dioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl beta-D-glucopyrano side | C37H54N2O12

(4R,9β,16α,20R)-16,20-Dihydroxy-20-[(6R)-6-(2-hydroxy-2-propanyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]-9,10,14-trimethyl-1,11-dioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl β-D-glucopyrano side

  • Molecular FormulaC37H54N2O12
  • Average mass718.831 Da
  • Monoisotopic mass718.367676 Da
  • ChemSpider ID17258928

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(4R,9β,16α,20R)-16,20-Dihydroxy-20-[(6R)-6-(2-hydroxy-2-propanyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]-9,10,14-trimethyl-1,11-dioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl β-D-glucopyrano side [ACD/IUPAC Name]
(4R,9β,16α,20R)-16,20-Dihydroxy-20-[(6R)-6-(2-hydroxy-2-propanyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinyl]-9,10,14-trimethyl-1,11-dioxo-4,9-cyclo-9,10-secopregna-2,5-dien-2-yl-β-D-glucopyrano sid [German] [ACD/IUPAC Name]
Estra-1,5-diene-3,11-dione, 2-(β-D-glucopyranosyloxy)-16-hydroxy-17-[(1R)-1-hydroxy-1-[(6R)-1,2,3,6-tetrahydro-6-(1-hydroxy-1-methylethyl)-2-oxo-4-pyrimidinyl]ethyl]-4,4,9,14-tetramethyl-, (9β,1 0α,16α,17β)- [ACD/Index Name]
β-D-Glucopyranoside de (4R,9β,16α,20R)-16,20-dihydroxy-20-[(6R)-6-(2-hydroxy-2-propanyl)-2-oxo-1,2,3,6-tétrahydro-4-pyrimidinyl]-9,10,14-triméthyl-1,11-dioxo-4,9-cyclo-9,10-sécoprégna-2,5-di én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 907.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.7±6.0 kJ/mol
Flash Point: 502.4±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 181.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 73.72
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 73.72
Polar Surface Area: 235 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 504.5±5.0 cm3

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