Cas no 22204-58-6 (Pregna-1,4-diene-3,11,20-trione,17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16b)- (9CI))
22204-58-6 structure
Product Name:Pregna-1,4-diene-3,11,20-trione,17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16b)- (9CI)
CAS No:22204-58-6
MF:C22H27Na2O8P
MW:496.3982899189
CID:284137
PubChem ID:76968885
Update Time:2025-04-19
Pregna-1,4-diene-3,11,20-trione,17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregna-1,4-diene-3,11,20-trione,17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16b)- (9CI)
- disodium,[2-(17-hydroxy-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] phosphate
- Q27292446
- W80C977F6O
- PREGNA-1,4-DIENE-3,11,20-TRIONE, 17-HYDROXY-16-METHYL-21-(PHOSPHONOOXY)-, DISODIUM SALT, (16.BETA.)-
- Pregna-1,4-diene-3,11,20-trione, 17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16beta)-
- MEPREDNISONE DISODIUM PHOSPHATE
- 22204-58-6
- UNII-W80C977F6O
-
- Inchi： 1S/C22H29O8P.2Na/c1-12-8-16-15-5-4-13-9-14(23)6-7-20(13,2)19(15)17(24)10-21(16,3)22(12,26)18(25)11-30-31(27,28)29;;/h6-7,9,12,15-16,19,26H,4-5,8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,15-,16-,19+,20-,21-,22-;;/m0../s1
- InChI Key： YVJZLSSQXHCEPB-GVDLCTMXSA-L
- SMILES： P(=O)([O-])([O-])OCC([C@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(C=C[C@]4(C)[C@H]3C(C[C@@]21C)=O)=O)O)=O.[Na+].[Na+]
Computed Properties
- Exact Mass: 496.12401
- Monoisotopic Mass: 496.123894
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 33
- Rotatable Bond Count: 3
- Complexity: 951
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 6
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 144
Experimental Properties
- Boiling Point: 676.8°C at 760 mmHg
- Flash Point: 363.1°C
- PSA: 143.86
- LogP: 3.00520
Pregna-1,4-diene-3,11,20-trione,17-hydroxy-16-methyl-21-(phosphonooxy)-, disodium salt, (16b)- (9CI) Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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