AG00359Q

84371-65-3 | (11β,17β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one

AG00359Q

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CAS Number	84371-65-3
Catalog Number	AG00359Q(AGN-PC-0URHEA)
Chemical Name	(11β,17β)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one
EC Number	617-559-7
IUPAC Name	(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
InChI	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
InChI Key	VKHAHZOOUSRJNA-GCNJZUOMSA-N
MDL Number	MFCD00867226
Molecular Formula	C29H35NO2
Molecular Weight	429.5937
SMILES	C[C@@]12[C@@](C#CC)(O)CC[C@@]1([H])[C@]3([H])CCC4=CC(CCC4=C3[C@@H](C5=CC=C(N(C)C)C=C5)C2)=O
UNII	320T6RNW1F
Synonyms	Mifégyne, Mifegyne, Mifeprex, Mifepristone, R 38486, R-38486, R38486, RU 38486, RU 486, RU-38486, RU-486, RU38486, RU486, ZK 98296, ZK-98296, ZK98296, mifepristone, 84371-65-3, Mifegyne, Mifeprex, RU-486, Mifepriston, Corlux, Korlym, RU486, Mifepristona, Mifepristonum, RU 486, Mifepristonum [Latin], Mifepristona [Spanish], RU 38486, RU-38486, UNII-320T6RNW1F, Mifepristone [USAN:INN:BAN], Mifepristone(Mifeprex), HSDB 6841, R 38486, BRN 5779404, RU 486-6, MLS000069785, 320T6RNW1F, VGX-410C, CHEBI:50692, VGX-410, Mifepristone, 98%, NCGC00025179-05, SMR000058481, DSSTox_CID_3322, C-1073, 11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-on, 17-beta-Hydroxy-11-beta-(4-dimethylaminophenyl-1)-17-alpha-(prop-1-ynyl)oestra-4,9-dien-3-one, DSSTox_RID_76976, DSSTox_GSID_23322, (8S,11R,13S,14S,17S)-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, (8S,11R,13S,14S,17S)-11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE, 11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-21-methyl-19-nor-17alpha-pregna-4,9-dien-20-m-3-on, 11beta-(4-(N,N-Dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta4,9-estradiene-17beta-ol-3-one, 11beta-(p-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, ZK-98296, (10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadeca-1,6-dien-5-one, (11beta,17beta)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, (11beta,17beta)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, (11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one, Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11-beta,17-beta)-, RU486 (tetramethyl-rhodamine conjugated), SR-01000076011, C29H35NO2, Pictovir, CCRIS 9332, 1nhz, Mifeprex (TN), Pictovir (TM), CPD000058481, Prestwick_570, CAS-84371-65-3, Korlym (TN), ZK98296, 2w8y, Mifepristone (Mifeprex), Mifepristone(Mifeprex)/, Opera_ID_562, Mifepristone, >=98%, AC1L1IOO, Prestwick0_000299, Prestwick1_000299, Prestwick2_000299, Prestwick3_000299, Spectrum5_002045, R38486, BIDD:PXR0123, Lopac0_000801, R-38486, SCHEMBL16087, BSPBio_000238, MLS001074115, MLS001424271, (non-labelled)Mifepristone-d3, ARONIS27015, SPBio_002457, RU-486, MIFEPRISTONE, BPBio1_000262, CHEMBL438575, GTPL2805, Mifepristone (JAN/USAN/INN), CHEMBL1276308, DTXSID5023322, BDBM18627, CTK8B2959, AOB6893, VKHAHZOOUSRJNA-GCNJZUOMSA-N, HMS1568L20, HMS2052L05, HMS2090L22, HMS2095L20, HMS2230P21, HMS3262B03, HMS3649J08, HMS3676D17, HMS3712L20, ACT02598, BCP02145, ZINC3831128, Tox21_110952, Tox21_301841, Tox21_500801, ABP000437, ANW-41472, BDBM50072024, HSCI1_000369, MFCD00867226, s2606, VX-410, AKOS015895416, Tox21_110952_1, API0003390, CCG-101164, CI-1073, CS-1435, DB00834, LP00801, NC00414, RL05189, Mifepristone 1.0 mg/ml in Acetonitrile, NCGC00025179-06, NCGC00025179-07, NCGC00025179-08, NCGC00025179-09, NCGC00025179-12, NCGC00025179-13, NCGC00179632-01, NCGC00255152-01, NCGC00261486-01, (11beta,17beta)-11-(4-(Dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, AJ-45776, AN-10301, AS-13938, Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11beta,17beta)-, HY-13683, LS-64723, SC-16222, AB2000695, TL8005515, TR-026092, EU-0100801, FT-0082666, FT-0602519, C07652, D00585, M 8046, RU-486;RU-38486;Mifegyne;Mifeprex;Mifeprex, W-5163, 29523-EP2272827A1, 29523-EP2275420A1, 29523-EP2295055A2, 29523-EP2295416A2, 29523-EP2298748A2, 29523-EP2298764A1, 29523-EP2298765A1, 29523-EP2305642A2, 29523-EP2308880A1, 29523-EP2311453A1, 29523-EP2311808A1, 29523-EP2311829A1, 29523-EP2311842A2, 75603-EP2269977A2, 75603-EP2308880A1, 371M653, A840767, SR-01000721888, Q-201405, SR-01000076011-1, SR-01000076011-3, SR-01000076011-5, SR-01000076011-9, SR-01000721888-4, BRD-K37270826-001-04-5, BRD-K37270826-001-31-8, Mifepristone, United States Pharmacopeia (USP) Reference Standard, (11?,17?)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, 11.beta.-[4-(Dimethylamino)phenyl]-17.beta.-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, 11|A-(4-Dimethyl-amino)-phenyl-17|A-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, 11|A-[4(dimethylamino)phenyl]-17|A-hydroxy-17|A-(1-propynyl)-estra-4,9-diene-3-one, 11b-(p-(dimethylamino)phenyl)-17b-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, 11beta-(4-Dimethyl-amino)-phenyl-17beta-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, 11ss-[p-(Dimethylamino)fenyl]-17ss-hydroxy- 17-(1-propynyl)estra-4,9-dien-3-on, (11R,13S,14S,17S)-11-(4-Dimethylamino-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one, (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-oxidanyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one, 83203-42-3, Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11b,17b)-, mifestone, Mifepristone [USAN:BAN:INN], Mifepristone, 98% - 1G 1g, CID55245, C29-H35-N-O2, ACN-037299, CS-O-30640, RU38486, ZK 98296, B1511, D015735, (11-beta,17-beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one, (11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one, 11-beta-[4-(N,N-dimethylamino)phenyl]-17-alpha-(prop-1-ynyl)-delta-4,9-estradiene-17-beta-ol-3-one,

Complexity	921
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	429.267g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	429.604g/mol
Monoisotopic Mass	429.267g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number