ChemSpider 2D Image | (3beta,5beta,14beta,17beta)-14-Hydroxy-17-(3-thioxo-1,5-cyclohexadien-1-yl)androstan-3-yl D-glucopyranoside | C31H46O7S

(3β,5β,14β,17β)-14-Hydroxy-17-(3-thioxo-1,5-cyclohexadien-1-yl)androstan-3-yl D-glucopyranoside

  • Molecular FormulaC31H46O7S
  • Average mass562.758 Da
  • Monoisotopic mass562.296448 Da
  • ChemSpider ID116100

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3β,5β,14β,17β)-14-Hydroxy-17-(3-thioxo-1,5-cyclohexadien-1-yl)androstan-3-yl D-glucopyranoside [ACD/IUPAC Name]
(3β,5β,14β,17β)-14-Hydroxy-17-(3-thioxo-1,5-cyclohexadien-1-yl)androstan-3-yl-D-glucopyranosid [German] [ACD/IUPAC Name]
2,4-Cyclohexadiene-1-thione, 3-[(3β,5β,14β,17β)-3-(D-glucopyranosyloxy)-14-hydroxyandrostan-17-yl]- [ACD/Index Name]
D-Glucopyranoside de (3β,5β,14β,17β)-14-hydroxy-17-(3-thioxo-1,5-cyclohexadién-1-yl)androstan-3-yle [French] [ACD/IUPAC Name]
131073-99-9 [RN]
17-(3'-Thiophenyl)androstane-3,14-diol 3-glucopyranoside
17-TADG
17β-(3'-Thiophenyl)-5β-androstane-3β,14β-diol 3-D-glucopyranoside
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-diene-1-thione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.5±6.0 kJ/mol
Flash Point: 390.7±35.7 °C
Index of Refraction: 1.639
Molar Refractivity: 151.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.54
ACD/KOC (pH 5.5): 492.69
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.54
ACD/KOC (pH 7.4): 492.69
Polar Surface Area: 152 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 419.7±5.0 cm3

Click to predict properties on the Chemicalize site


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