AG00ILMQ

54048-10-1 | 18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-11-methylene-, (17a)-

AG00ILMQ

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CAS Number	54048-10-1
Catalog Number	AG00ILMQ(AGN-PC-0SGBVL)
Chemical Name	18,19-Dinorpregn-4-en-20-yn-3-one,13-ethyl-17-hydroxy-11-methylene-, (17a)-
EC Number	258-936-2
IUPAC Name	(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
InChI	InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChI Key	GCKFUYQCUCGESZ-BPIQYHPVSA-N
MDL Number	MFCD00867863
Molecular Formula	C22H28O2
Molecular Weight	324.4565
SMILES	CC[C@]([C@]1(O)C#C)(C2)[C@](CC1)([H])[C@@](CCC3=CC4=O)([H])[C@]([C@@]3([H])CC4)([H])C2=C
UNII	304GTH6RNH
Synonyms	13-ethyl-17-hydroxy-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one, 3-keto-desogestrel, 3-ketodesogestrel, 3-oxo desogestrel, 3-oxodesogestrel, etonogestrel, Implanon, nexplanon, ORG-3236, ETONOGESTREL, Implanon, 54048-10-1, 3-Oxodesogestrel, nexplanon, 3-Ketodesogestrel, 3-Keto-desogestrel, Org-3236, etonogestrelum, UNII-304GTH6RNH, ORG 3236, 304GTH6RNH, CHEBI:50777, (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, 17-Ethinyl-17-beta-hydroxy-18-methyl-11-methylene-4-estren-3-one, EINECS 258-936-2, Implanon (TN), 13-Ethyl-17-hydroxy-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one, Etonogestrel (USAN/INN), Etonogestrel [USAN:INN:BAN], 13-Ethyl-11-methylene-18,19-dinor-17-alpha-pregn-4-en-20-yn-3-one, (17-alpha)-13-Ethyl-17-hydroxy-11-methylene-18,19-dinorpregn-4-en-20-yn-3-one, (17alpha)-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)-, NCGC00168777-01, 3-Keto Desogestrel, AC1OCEK1, CHEMBL1531, DSSTox_CID_26782, DSSTox_RID_81900, DSSTox_GSID_46782, SCHEMBL117703, GTPL7590, DTXSID9046782, Etonogestrel (3-Ketodesogestrel), Etonogestrel, >=98% (HPLC), 18,19-Dinor-17alpha-pregn-4-en-20-yn-3-one, 13-ethyl-17-hydroxy-11-methylene-, BCP28481, HY-B0652, 3-Oxodesogestrel;3-keto-Desogestrel, Tox21_112638, BDBM50423516, s4673, ZINC11680067, 3-Ketodesogestrel|||3-Oxodesogestrel, 17alpha-ethynyl-17beta-hydroxy-11-methylidene-18a-homo-estr-4-en-3-one, AKOS030526156, ACN-037292, CS-2884, DB00294, AN-40607, BC252319, CC-28331, CAS-54048-10-1, FT-0652914, D04104, 048E101, C-23775, Etonogestrel, United States Pharmacopeia (USP) Reference Standard, (17|A)-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-, (17a)-, Desogestrel Related Compound C, United States Pharmacopeia (USP) Reference Standard, (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-methylene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, (8S,9S,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, 13-Ethyl-17-hydroxy-11-methylidene-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one (3-Ketodesogestrel), 3-oxo desogestrel, NuvaRing (TN), 3-Keto-Org 2969, Etonogestrel [USAN:INN], D02KIU, C22H28O2, C22-H28-O2, CID6917715, C044815, 13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one, 18,19-dinorpregn-4-en-20-in-3-ona, 13-etil-17-hidroxi-11-metileno-, (17?)-,

Complexity	677
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	324.209g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	324.464g/mol
Monoisotopic Mass	324.209g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H351-H360
Packing Group	Ⅲ
Precautionary statements	P201-P280-P308+P313
UN Code	UN 2811

Certificate of Analysis

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