ChemSpider 2D Image | (1R,3aS,3bS,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol | C24H32O4S

(1R,3aS,3bS,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol

  • Molecular FormulaC24H32O4S
  • Average mass416.573 Da
  • Monoisotopic mass416.202118 Da
  • ChemSpider ID62355243

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aS,3bS,5aS,10aS,10bS,12aS)-1-Ethinyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol [German] [ACD/IUPAC Name]
(1R,3aS,3bS,5aS,10aS,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-8-(methylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol [ACD/IUPAC Name]
(1R,3aS,3bS,5aS,10aS,10bS,12aS)-1-Éthynyl-10a,12a-diméthyl-8-(méthylsulfonyl)-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tétradécahydro-1H-cyclopenta[7,8]phénanthro[2,3-b]furan-1-ol [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-b]furan-1-ol, 1-ethynyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-10a,12a-dimethyl-8-(methylsulfonyl)-, (1R,3aS,3bS,5aS,10aS,10bS,12aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1050.27
ACD/KOC (pH 5.5): 5061.11
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1050.26
ACD/KOC (pH 7.4): 5061.10
Polar Surface Area: 76 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 328.0±5.0 cm3

Click to predict properties on the Chemicalize site


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