Cas no 378-59-6 (Pregn-4-ene-3,20-dione,6-fluoro-17,21-dihydroxy-16-methyl-, (6a,16a)- (9CI))
378-59-6 structure
Product Name:Pregn-4-ene-3,20-dione,6-fluoro-17,21-dihydroxy-16-methyl-, (6a,16a)- (9CI)
Pregn-4-ene-3,20-dione,6-fluoro-17,21-dihydroxy-16-methyl-, (6a,16a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregn-4-ene-3,20-dione,6-fluoro-17,21-dihydroxy-16-methyl-, (6a,16a)- (9CI)
- (6S,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- A,21-dihydroxy-16-
- AC1L2RAQ
- AC1Q6OC4
- A-fluoro-17-
- A-methylpregn-4-ene-3,20-dione
- AR-1H2629
- EINECS 206-827-5
- NSC63320
- 378-59-6
- SCHEMBL11201705
- NSC 63320
- NSC-63320
- DTXSID101154237
- 6-alpha-Fluoro-17-alpha,21-dihydroxy-16-alpha-methylpregn-4-ene-3,20-dione
- Pregn-4-ene-3,20-dione, 6-fluoro-17,21-dihydroxy-16-methyl-, (6alpha,16alpha)-
- CHEMBL3250359
- NS00041751
-
- Inchi： 1S/C22H31FO4/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-24/h9,12,14-16,18,24,27H,4-8,10-11H2,1-3H3/t12-,14-,15+,16+,18+,20-,21+,22+/m1/s1
- InChI Key： OWHJNSYSENMCSN-QPUULIFRSA-N
- SMILES： F[C@@H]1C2=CC(CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@](C(CO)=O)([C@H](C)C[C@H]3[C@@H]2C1)O)=O
Computed Properties
- Exact Mass: 378.22073
- Monoisotopic Mass: 378.22063763g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 27
- Rotatable Bond Count: 2
- Complexity: 717
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.9
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.6
Pregn-4-ene-3,20-dione,6-fluoro-17,21-dihydroxy-16-methyl-, (6a,16a)- (9CI) Related Literature
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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