2-hydroxyethynylestradiol

Molecule structure of 2-Hydroxyethynylestradiol (CAS NO.50394-89-3):

IUPAC Name: (8R,9S,13S,14S)-17-Ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-triol
Molecular Weight: 312.40276 [g/mol]
Molecular Formula: C₂₀H₂₄O₃ 
Index of Refraction: 1.647
Molar Refractivity: 87.79 cm³
Molar Volume: 241.3 cm³
Polarizability: 34.8×10^-24 cm³
Surface Tension: 65.8 dyne/cm
Density: 1.29 g/cm³
Flash Point: 227.8 °C
Enthalpy of Vaporization: 79.76 kJ/mol
Boiling Point: 490.7 °C at 760 mmHg
Vapour Pressure: 1.91E-10 mmHg at 25 °C
XLogP3: 3.3
H-Bond Donor: 3
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Tautomer Count: 178
Exact Mass: 312.172545
MonoIsotopic Mass: 312.172545
Topological Polar Surface Area: 60.7
Heavy Atom Count: 23 
Complexity: 536
Defined Atom StereoCenter Count: 4
Undefined Atom StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=C(C=C34)O)O
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=C(C=C34)O)O
InChI: InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3/t13-,14+,16-,19-,20?/m0/s1
InChIKey: KQJCDKMHNQVWDV-CRWCAEIDSA-N
Product Categories of 2-Hydroxyethynylestradiol (CAS NO.50394-89-3): Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Steroids

 2-Hydroxyethynylestradiol (CAS NO.50394-89-3) is used as a metabolite of 17a-Ethynylestradiol.

 2-Hydroxyethynylestradiol (CAS NO.50394-89-3) is also named as 2-Hydroxyethynylestradiol ; 19-Norpregna-1,3,5(10)-trien-20-yne-2,3,17alpha-triol ; 19-Norpregna-1,3,5(10)-trien-20-yne-2,3,17-triol,(17a)- ; 17a-Ethynyl-2-hydroxyestradiol ; 19-Nor-17a-pregna-1,3,5(10)-trien-20-yne-2,3,17-triol;2-Hydroxy-17a-ethynyl-17b-estradiol ; 2-Hydroxy-17a-ethynylestradiol . 2-Hydroxyethynylestradiol (CAS NO.50394-89-3) is off-white to tan solid.