Cas no 16562-18-8 (Pregna-1,4-diene-3,20-dione,6-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (6a,11b,16a)- (9CI))
16562-18-8 structure
Product Name:Pregna-1,4-diene-3,20-dione,6-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (6a,11b,16a)- (9CI)
CAS No:16562-18-8
MF:C22H30FO8P
MW:472.440971851349
CID:220602
PubChem ID:186017
Update Time:2025-04-19
Pregna-1,4-diene-3,20-dione,6-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (6a,11b,16a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregna-1,4-diene-3,20-dione,6-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (6a,11b,16a)- (9CI)
- 6-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
- DTXSID30937113
- Paramethasone monophosphate
- 16562-18-8
- Pregna-1,4-diene-3,20-dione, 6a-fluoro-11b,17,21-trihydroxy-16a-methyl-, 21-(dihydrogenphosphate)
-
- Inchi： 1S/C22H30FO8P/c1-11-6-14-13-8-16(23)15-7-12(24)4-5-20(15,2)19(13)17(25)9-21(14,3)22(11,27)18(26)10-31-32(28,29)30/h4-5,7,11,13-14,16-17,19,25,27H,6,8-10H2,1-3H3,(H2,28,29,30)/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
- InChI Key： FXYRKQDIQLDRES-AFYJWTTESA-N
- SMILES： P(=O)(O)(O)OCC([C@]1([C@H](C)C[C@H]2[C@@H]3C[C@@H](C4=CC(C=C[C@]4(C)[C@H]3[C@H](C[C@@]21C)O)=O)F)O)=O
Computed Properties
- Exact Mass: 472.1663
- Monoisotopic Mass: 472.166233
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 32
- Rotatable Bond Count: 4
- Complexity: 958
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 141
- XLogP3: 0.3
Experimental Properties
- Density: 1.45
- Boiling Point: 674.9°C at 760 mmHg
- Flash Point: 361.9°C
- Refractive Index: 1.591
- PSA: 141.36
Pregna-1,4-diene-3,20-dione,6-fluoro-11,17-dihydroxy-16-methyl-21-(phosphonooxy)-, (6a,11b,16a)- (9CI) Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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