Etonogestrel

CAS Number: 54048-10-1

Molecular Mass: 324.5 g/mol

Formula: C₂₂H₂₈O₂

Smiles: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC

Synonymes:

Etonogestrel, ETONOGESTREL, 54048-10-1, Implanon, 3-Oxodesogestrel, 3-Ketodesogestrel, nexplanon, 3-Keto-desogestrel, Org-3236, etonogestrelum, ORG 3236, 304GTH6RNH, (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, DTXSID9046782, 13-Ethyl-17-hydroxy-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one, DTXCID7026782, CHEBI:50777, (17-alpha)-13-Ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one, 18,19-Dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-11-methylene-, (17-alpha)-, 18,19-Dinor-17alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-11-methylene-, 3-oxo desogestrel, (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy-17-methylidenetetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-5-one, (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one, (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthren-3-one, RefChem:56821, G03AC08, MFCD00867863, DESOGESTREL IMPURITY D, 18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-11-methylene-, (17a)-, (1R,3aS,3bS,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, Implanon (TN), (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, Desogestrel EP Impurity D, Etonogestrel (USAN/INN), UNII-304GTH6RNH, Etonogestrel [USAN:INN:BAN], Nexplanon (TN), NCGC00168777-01, 13-Ethyl-17-hydroxy-11-methylidene-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one (3-Ketodesogestrel), EINECS 258-936-2, Etonogestrel Impurity 9, 17-Ethinyl-17-beta-hydroxy-18-methyl-11-methylene-4-estren-3-one, ETONOGESTREL [MI], ETONOGESTREL [INN], ETONOGESTREL [USAN], (17alpha)-13-Ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one, CHEMBL1531, Etonogestrel [EP monograph], ETONOGESTREL [VANDF], ETONOGESTREL [MART.], ETONOGESTREL [USP-RS], ETONOGESTREL [WHO-DD], SCHEMBL117703, GTPL7590, orb1305313, Etonogestrel, >=98% (HPLC), ETONOGESTREL [ORANGE BOOK], GLXC-90547, HY-B0652, MSK14464, Tox21_112638, BDBM50423516, EBC-26587, s4673, NUVARING COMPONENT ETONOGESTREL, 13-Ethyl-11-methylene-18,19-dinor-17-alpha-pregn-4-en-20-yn-3-one, 17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one, AKOS030526156, CCG-267753, DB00294, FE23201, NCGC00168777-04, (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, AS-73246, SY465228, CAS-54048-10-1, DESOGESTREL IMPURITY D [EP IMPURITY], NS00006394, C75537, D04104, EN300-19767790, F826236, Q3733839, Etonogestrel, United States Pharmacopeia (USP) Reference Standard, (17a)-13-ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one, 13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol-3-one, (1R,3aS,3bS,9aR,9bS,11aS)-11a-Ethyl-1-ethynyl-1-hydroxy-10-methylidene-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one, (8S,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-11-methylene-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one, 13-Ethyl-17-ethynyl-17-h ydroxy-11-methylidene-2,6,7,8,9,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one, 18,19-DINOR-17.ALPHA.-PREGN-4-EN-20-YN-3-ONE, 13-ETHYL-17-HYDROXY-11-METHYLENE-

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	273.15	-	15.27	[311]
1-Butanol	278.15	-	18.57	[311]
1-Butanol	283.15	-	22.14	[311]
1-Butanol	288.15	-	26.62	[311]
1-Butanol	293.15	-	32.33	[311]
1-Butanol	298.15	-	38.88	[311]
1-Butanol	303.15	-	44.81	[311]
1-Butanol	308.15	-	52.5	[311]
1-Butanol	313.15	-	60.51	[311]
1-Butanol	318.15	-	69.91	[311]
1-Butanol	323.15	-	80.0	[311]
1-Propanol	273.15	-	20.11	[311]
1-Propanol	278.15	-	22.31	[312]
1-Propanol	278.15	-	22.76	[311]
1-Propanol	283.15	-	25.53	[312]
1-Propanol	283.15	-	25.8	[311]
1-Propanol	288.15	-	29.71	[312]
1-Propanol	288.15	-	28.84	[311]
1-Propanol	293.15	-	34.24	[312]
1-Propanol	293.15	-	32.92	[311]
1-Propanol	298.15	-	39.27	[312]
1-Propanol	298.15	-	37.67	[311]
1-Propanol	303.15	-	44.62	[312]
1-Propanol	303.15	-	42.26	[311]
1-Propanol	308.15	-	50.47	[312]
1-Propanol	308.15	-	48.41	[311]
1-Propanol	313.15	-	57.05	[312]
1-Propanol	313.15	-	53.39	[311]
1-Propanol	318.15	-	64.32	[312]
1-Propanol	318.15	-	60.93	[311]
1-Propanol	323.15	-	71.93	[312]
1-Propanol	323.15	-	67.97	[311]
Acetone	273.15	-	55.2	[311]
Acetone	278.15	-	60.81	[311]
Acetone	283.15	-	67.31	[311]
Acetone	288.15	-	74.65	[311]
Acetone	293.15	-	82.75	[311]
Acetone	298.15	-	88.58	[311]
Acetone	303.15	-	99.73	[311]
Acetone	308.15	-	109.9	[311]
Acetone	313.15	-	120.3	[311]
Acetone	318.15	-	130.0	[311]
Acetone	323.15	-	146.4	[311]
Dimethylformamide	273.15	-	352.0	[311]
Dimethylformamide	278.15	-	370.3	[312]
Dimethylformamide	278.15	-	367.8	[311]
Dimethylformamide	283.15	-	390.3	[312]
Dimethylformamide	283.15	-	382.6	[311]
Dimethylformamide	288.15	-	409.7	[312]
Dimethylformamide	288.15	-	400.9	[311]
Dimethylformamide	293.15	-	432.0	[312]
Dimethylformamide	293.15	-	410.5	[311]
Dimethylformamide	298.15	-	453.2	[312]
Dimethylformamide	298.15	-	447.8	[311]
Dimethylformamide	303.15	-	475.6	[312]
Dimethylformamide	303.15	-	449.8	[311]
Dimethylformamide	308.15	-	498.0	[312]
Dimethylformamide	308.15	-	466.0	[311]
Dimethylformamide	313.15	-	519.3	[312]
Dimethylformamide	313.15	-	484.0	[311]
Dimethylformamide	318.15	-	541.3	[312]
Dimethylformamide	318.15	-	502.2	[311]
Dimethylformamide	323.15	-	564.2	[312]
Dimethylformamide	323.15	-	530.6	[311]
Ethanol	273.15	-	9.68	[311]
Ethanol	278.15	-	11.84	[311]
Ethanol	283.15	-	14.02	[311]
Ethanol	288.15	-	16.42	[311]
Ethanol	293.15	-	19.14	[311]
Ethanol	298.15	-	22.89	[311]
Ethanol	303.15	-	27.31	[311]
Ethanol	308.15	-	32.62	[311]
Ethanol	313.15	-	38.07	[311]
Ethanol	318.15	-	44.54	[311]
Ethanol	323.15	-	52.49	[311]
Ethyl acetate	273.15	-	65.64	[311]
Ethyl acetate	278.15	-	76.1	[311]
Ethyl acetate	283.15	-	85.85	[311]
Ethyl acetate	288.15	-	100.1	[311]
Ethyl acetate	293.15	-	116.0	[311]
Ethyl acetate	298.15	-	131.2	[311]
Ethyl acetate	303.15	-	147.0	[311]
Ethyl acetate	308.15	-	162.4	[311]
Ethyl acetate	313.15	-	183.8	[311]
Ethyl acetate	318.15	-	201.0	[311]
Ethyl acetate	323.15	-	220.3	[311]
Isopropanol	273.15	-	20.17	[311]
Isopropanol	278.15	-	25.9	[312]
Isopropanol	278.15	-	23.63	[311]
Isopropanol	283.15	-	30.12	[312]
Isopropanol	283.15	-	27.32	[311]
Isopropanol	288.15	-	34.53	[312]
Isopropanol	288.15	-	31.41	[311]
Isopropanol	293.15	-	39.51	[312]
Isopropanol	293.15	-	36.41	[311]
Isopropanol	298.15	-	45.23	[312]
Isopropanol	298.15	-	42.34	[311]
Isopropanol	303.15	-	51.21	[312]
Isopropanol	303.15	-	48.81	[311]
Isopropanol	308.15	-	57.96	[312]
Isopropanol	308.15	-	55.82	[311]
Isopropanol	313.15	-	65.64	[312]
Isopropanol	313.15	-	64.87	[311]
Isopropanol	318.15	-	73.16	[312]
Isopropanol	318.15	-	74.74	[311]
Isopropanol	323.15	-	81.62	[312]
Isopropanol	323.15	-	87.52	[311]
Methyl acetate	273.15	-	44.19	[311]
Methyl acetate	278.15	-	50.28	[311]
Methyl acetate	283.15	-	56.76	[311]
Methyl acetate	288.15	-	63.99	[311]
Methyl acetate	293.15	-	70.7	[311]
Methyl acetate	298.15	-	78.7	[311]
Methyl acetate	303.15	-	86.97	[311]
Methyl acetate	308.15	-	93.88	[311]
Methyl acetate	313.15	-	102.0	[311]
Methyl acetate	318.15	-	109.8	[311]
Methyl acetate	323.15	-	118.7	[311]
Tetrahydrofuran	273.15	-	326.7	[311]
Tetrahydrofuran	278.15	-	398.1	[311]
Tetrahydrofuran	283.15	-	479.5	[311]
Tetrahydrofuran	288.15	-	574.3	[311]
Tetrahydrofuran	293.15	-	693.8	[311]
Tetrahydrofuran	298.15	-	830.3	[311]
Tetrahydrofuran	303.15	-	990.0	[311]
Tetrahydrofuran	308.15	-	1125.0	[311]
Tetrahydrofuran	313.15	-	1390.0	[311]
Tetrahydrofuran	318.15	-	1650.0	[311]
Tetrahydrofuran	323.15	-	1910.0	[311]
Water	273.15	-	0.2503	[311]
Water	278.15	-	0.266	[312]
Water	278.15	-	0.2954	[311]
Water	283.15	-	0.324	[312]
Water	283.15	-	0.3457	[311]
Water	288.15	-	0.3862	[312]
Water	288.15	-	0.4031	[311]
Water	293.15	-	0.4607	[312]
Water	293.15	-	0.468	[311]
Water	298.15	-	0.5577	[312]
Water	298.15	-	0.557	[311]
Water	303.15	-	0.6614	[312]
Water	303.15	-	0.6546	[311]
Water	308.15	-	0.7692	[312]
Water	308.15	-	0.761	[311]
Water	313.15	-	0.899	[312]
Water	313.15	-	0.8776	[311]
Water	318.15	-	1.044	[312]
Water	318.15	-	1.002	[311]
Water	323.15	-	1.207	[312]
Water	323.15	-	1.134	[311]

Molecule 3D descriptors

Descriptor	Value
PMI1	995.7139
PMI2	3713.7087
PMI3	3947.7566
NPR1	0.2522
NPR2	0.9407
RadiusOfGyration	3.6525
InertialShapeFactor	0.0009
Eccentricity	0.9677
Asphericity	0.4312
SpherocityIndex	0.3830
PBF	1.0296