ChemSpider 2D Image | (17alpha)-21-Bromo-3,17-dimethoxy-19-norpregna-1(10),2,4-trien-20-yne | C22H27BrO2

(17α)-21-Bromo-3,17-dimethoxy-19-norpregna-1(10),2,4-trien-20-yne

  • Molecular FormulaC22H27BrO2
  • Average mass403.353 Da
  • Monoisotopic mass402.119446 Da
  • ChemSpider ID52563778

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-21-Brom-3,17-dimethoxy-19-norpregna-1(10),2,4-trien-20-in [German] [ACD/IUPAC Name]
(17α)-21-Bromo-3,17-dimethoxy-19-norpregna-1(10),2,4-trien-20-yne [ACD/IUPAC Name]
(17α)-21-Bromo-3,17-diméthoxy-19-norprégna-1(10),2,4-trién-20-yne [French] [ACD/IUPAC Name]
Estra-1(10),2,4-triene, 17-(2-bromoethynyl)-3,17-dimethoxy-, (17β)- [ACD/Index Name]
(8S,9S,13S,14S)-17-(2-BROMOETHYNYL)-3,17-DIMETHOXY-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHRENE
7548-46-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 201.0±30.0 °C
Index of Refraction: 1.594
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29962.12
ACD/KOC (pH 5.5): 55707.66
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29962.12
ACD/KOC (pH 7.4): 55707.66
Polar Surface Area: 18 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 305.9±5.0 cm3

Click to predict properties on the Chemicalize site


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