Mifepristone
PubChem CID: 55245
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| Compound Synonyms | mifepristone, 84371-65-3, RU-486, Mifegyne, Mifeprex, Korlym, RU 486, RU486, Mifepristona, Mifepriston, Corlux, RU 38486, RU-38486, Mifepristonum, Mifepristonum [Latin], C29H35NO2, HSDB 6841, (11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)estra-4,9-dien-3-one, UNII-320T6RNW1F, BRN 5779404, 320T6RNW1F, CCRIS 9332, DTXSID5023322, RU 486-6, CHEBI:50692, Mifepristone (Standard), NSC-759862, MLS000069785, DTXCID303322, VGX-410C, VGX-410, 11beta-(4-(Dimethylamino)phenyl)-17-hydroxy-21-methyl-19-nor-17alpha-pregna-4,9-dien-20-m-3-on, 11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-on, 11beta-(4-(N,N-Dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta4,9-estradiene-17beta-ol-3-one, 17-beta-Hydroxy-11-beta-(4-dimethylaminophenyl-1)-17-alpha-(prop-1-ynyl)oestra-4,9-dien-3-one, NSC 759862, Mifepristonum (Latin), NCGC00025179-05, SMR000058481, Mifepristona [Spanish], 11beta-(p-(Dimethylamino)phenyl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, MIFEPRISTONE (MART.), MIFEPRISTONE [MART.], (11beta,17beta)-11-(4-(Dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, (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, 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, Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11-beta,17-beta)-, MIFEPRISTONE (USP-RS), MIFEPRISTONE [USP-RS], (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-prop-1-yn-1-ylestra-4,9-dien-3-one, RU486 (tetramethyl-rhodamine conjugated), Mifepristone [USAN:INN:BAN], SR-01000076011, R 38486, Pictovir, NSC652104, 1nhz, Mifeprex (TN), Pictovir (TM), (11beta,17beta)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-estra-4,9-dien-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, Prestwick_570, CAS-84371-65-3, Korlym (TN), MFCD00867226, 2w8y, Mifepristone (Mifeprex), Opera_ID_562, Mifepristone, >=98%, Prestwick0_000299, Prestwick1_000299, Prestwick2_000299, Prestwick3_000299, Spectrum5_002045, MIFEPRISTONE [MI], MIFEPRISTONE [INN], MIFEPRISTONE [JAN], MIFEPRISTONE [HSDB], MIFEPRISTONE [USAN], MIFEPRISTONE [VANDF], BIDD:PXR0123, Lopac0_000801, SCHEMBL16087, BSPBio_000238, Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(1-propynyl)-, (11beta,17beta)-, MLS001074115, MLS001424271, MIFEPRISTONE [WHO-DD], SPBio_002457, RU-486, MIFEPRISTONE, BPBio1_000262, CHEMBL438575, GTPL2805, Mifepristone (JAN/USAN/INN), CHEMBL1276308, BDBM18627, G03XB01, HMS1568L20, HMS2052L05, HMS2090L22, HMS2095L20, HMS2230P21, HMS3262B03, HMS3412D17, HMS3649J08, HMS3676D17, HMS3712L20, HMS3884D12, MIFEPRISTONE [ORANGE BOOK], BCP02145, Tox21_110952, Tox21_301841, Tox21_500801, BDBM50072024, HB2783, HSCI1_000369, HY-13683R, s2606, VX-410, AKOS015895416, Tox21_110952_1, CCG-101164, CI-1073, CS-1435, DB00834, FM26002, LP00801, NC00414, SDCCGSBI-0050778.P002, Mifepristone 1.0 mg/ml in Acetonitrile, NCGC00025179-06, NCGC00025179-07, NCGC00025179-08, NCGC00025179-09, NCGC00025179-12, NCGC00025179-13, NCGC00025179-23, NCGC00179632-01, NCGC00255152-01, NCGC00261486-01, (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, AS-13938, CPD000058481, HY-13683, RU486, C-1073, CS-0694789, EU-0100801, C-1073, C07652, D00585, EN300-117256, M 8046, Q411240, SR-01000721888, SR-01000076011-1, SR-01000076011-3, SR-01000076011-5, SR-01000076011-9, SR-01000721888-4, BRD-K37270826-001-04-5, BRD-K37270826-001-26-8, BRD-K37270826-001-27-6, BRD-K37270826-001-31-8, Z1501480424, Mifepristone, United States Pharmacopeia (USP) Reference Standard, 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, 11b-(4-Dimethyl-amino)-phenyl-17b-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, 11beta-(4-(Dimethylamino)phenyl)-17beta-hydroxy-17-(prop-1-yn-1-yl)estra-4,9-dien-3-one, 11beta-(4-Dimethyl-amino)-phenyl-17beta-hydroxy-17-(1-propynyl)-estra-4,9-dien-3-one, 11beta-(4-Dimethylamino)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, (11beta,17beta)-11-(4-(Dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra- 4,9-dien-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1103), (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, (1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, (aa Beta, 17 beta)-11-(4-(dimethylamino)-phenyl)-17-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one, 11 Beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(propyl-1-ynyl)-delta-4,9-estradiene-17 beta-ol-3-one, 11beta-(4-(dimethylamino)phenyl)-17beta-hydroxy-17alpha-(prop-1-yn-1-yl)estra-4,9-dien-3-one, 11beta-(4-(N,N-dimethylamino)phenyl)-17alpha-(prop-1-ynyl)-delta 4,9-estradiene- 17beta-ol-3-one(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1103), 122742-25-0, 17beta-Hydroxy-11beta-[4-(dimethylamino)-phenyl]-17alpha-(prop-1-ynyl)-estra-4,9-dien-3-one, 83203-42-3, Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11.beta.,17.beta.)-, Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11beta,17beta)-, Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propynyl)-, (11b,17b)-, Mifegyne(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1103), RU 38486(O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 1103) |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| 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 |
| Prediction Hob | 1.0 |
| Target Id | NPT542, NPT153, NPT249, NPT541, NPT108, NPT248, NPT109, NPT713, NPT628, NPT212 |
| Xlogp | 3.8 |
| Molecular Formula | C29H35NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKHAHZOOUSRJNA-GCNJZUOMSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -5.333 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.75 |
| Compound Name | Mifepristone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 429.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.885394800000001 |
| 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 |
| Smiles | CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients