ChemSpider 2D Image | (1S,3aR,3bR,10aR,10bR,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol | C22H27NO2

(1S,3aR,3bR,10aR,10bR,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID24541463

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aR,3bR,10aR,10bR,12aS)-1-Ethinyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aR,3bR,10aR,10bR,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [ACD/IUPAC Name]
(1S,3aR,3bR,10aR,10bR,12aS)-1-Éthynyl-10a,12a-diméthyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[3,2-d][1,2]oxazol-1-ol [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-, (1S,3aR,3bR,10aR,10bR,12aS)- [ACD/Index Name]
(17S,18S,1R,2R,13R,14R)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0<2,10>.0<4,8>.0<14,18>]icosa-4(8),5,9-trien-17-ol
Danazol [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.0±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1142.18
ACD/KOC (pH 5.5): 5374.36
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1142.18
ACD/KOC (pH 7.4): 5374.35
Polar Surface Area: 46 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 278.7±5.0 cm3

Click to predict properties on the Chemicalize site


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