ChemSpider 2D Image | S-(Fluoromethyl) (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene -17-carbothioate | C25H31F3O5S

S-(Fluoromethyl) (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene -17-carbothioate

  • Molecular FormulaC25H31F3O5S
  • Average mass500.571 Da
  • Monoisotopic mass500.184418 Da
  • ChemSpider ID5037186

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-Difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-triméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrène-17-carbothioate de S-(fluorométhyle) [French] [ACD/IUPAC Name]
S-(Fluormethyl)-(6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluor-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17 -carbothioat [German] [ACD/IUPAC Name]
S-(Fluoromethyl) (6S,8S,9S,10S,11S,13S,14R,16R,17R)-6,9-difluoro-11-hydroxy-17-(3-hydroxy-2-oxopropyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene -17-carbothioate [ACD/IUPAC Name]

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

NCGC00025343-01 [DBID]
Tocris-2007 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 322.7±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 120.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 58.08
ACD/KOC (pH 5.5): 637.22
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 58.08
ACD/KOC (pH 7.4): 637.22
Polar Surface Area: 117 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 368.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement