etynodiol

Molecule structure of Etynodiol (CAS NO.1231-93-2) :

IUPAC Name: (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 
Molecular Weight: 300.43512 g/mol
Molecular Formula: C₂₀H₂₈O₂ 
Density: 1.15 g/cm³ 
Boiling Point: 444 °C at 760 mmHg
Flash Point: 201.9 °C
Index of Refraction: 1.585
Molar Refractivity: 86.94 cm³
Molar Volume: 259.1 cm³
Polarizability: 34.46×10^-24 cm³
Surface Tension: 51.1 dyne/cm 
Enthalpy of Vaporization: 80.99 kJ/mol 
Vapour Pressure: 9.46E-10 mmHg at 25 °C 
XLogP3: 3.1
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 300.20893
MonoIsotopic Mass: 300.20893
Topological Polar Surface Area: 40.5
Heavy Atom Count: 22
Complexity: 555
Defined Atom StereoCenter Count: 7
Canonical SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(CCC34)O
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O
InChI: InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1
InChIKey: JYILPERKVHXLNF-QMNUTNMBSA-N
EINECS of Etynodiol (CAS NO.1231-93-2) : 214-971-5

Human reproductive effects by an unspecified route: biochemical and metabolic disorders in newborn. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and irritating fumes.

 Etynodiol (CAS NO.1231-93-2) is also called (3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol ; 17-alpha-Ethynyl-19-norandrost-4-ene-3-beta,17-beta-diol ; Aethynodiolum ; Ethinodiol ; Etinodiol ; Etinodiol [INN-Spanish] ; Etinodiolo ; 
Etinodiolo [DCIT] ; Etynodiol ; Etynodiolum ; Etynodiolum [INN-Latin] ; UNII-9E01C36A9S ; 19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol ; 19-Norpregn-4-en-20-yne-3,17-diol, (3-beta,17-alpha)- (9CI) .