ChemSpider 2D Image | (6S,7S,8R,9S,10R,13S,14S,17S)-6-Hydroxy-10,13-dimethyl-7-(methylsulfanyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione | C23H32O4S

(6S,7S,8R,9S,10R,13S,14S,17S)-6-Hydroxy-10,13-dimethyl-7-(methylsulfanyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione

  • Molecular FormulaC23H32O4S
  • Average mass404.563 Da
  • Monoisotopic mass404.202118 Da
  • ChemSpider ID32820916
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6S,7S,8R,9S,10R,13S,14S,17S)-6-Hydroxy-10,13-dimethyl-7-(methylsulfanyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-6-hydroxy-10,13-dimethyl-7-(methylthio)-, (6S,7S,8R,9S,10R,13S,14S,17S)- [ACD/Index Name]
42219-60-3 [RN]
6b-Hydroxy-7a-(thiomethyl) Spironolactone
6β-Hydroxy-7α-(thiomethyl)spirolactone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 616.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.8±6.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.21
ACD/KOC (pH 5.5): 389.67
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.21
ACD/KOC (pH 7.4): 389.66
Polar Surface Area: 89 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 320.7±5.0 cm3

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