Cas no 42280-41-1 (Pregn-4-ene-3,20-dione,16,18,21-trihydroxy-, (16a)- (9CI))
42280-41-1 structure
Product Name:Pregn-4-ene-3,20-dione,16,18,21-trihydroxy-, (16a)- (9CI)
CAS No:42280-41-1
MF:C21H30O5
MW:362.459907054901
CID:331537
PubChem ID:6451857
Update Time:2025-04-19
Pregn-4-ene-3,20-dione,16,18,21-trihydroxy-, (16a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregn-4-ene-3,20-dione,16,18,21-trihydroxy-, (16a)- (9CI)
- (8R,9S,10R,13R,14S,16R,17R)-16-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- 16 alpha,18-dihydroxydeoxycorticosterone
- Pregn-4-ene-3,20-dione, 16,18,21-trihydroxy-, (16alpha)-
- DTXSID80962410
- 16,18,21-trihydroxypregn-4-ene-3,20-dione
- 16,18-DH-Doca
- 16,18-Dihydroxydesoxycorticosterone
- 16alpha,18-Dihydroxydeoxycorticosterone
- 42280-41-1
-
- Inchi： 1S/C21H30O5/c1-20-6-4-13(24)8-12(20)2-3-14-15(20)5-7-21(11-23)16(14)9-17(25)19(21)18(26)10-22/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15+,16+,17-,19-,20+,21-/m1/s1
- InChI Key： LQDWRDKUGCBNNG-ZCFNEMSWSA-N
- SMILES： O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]2(CO)[C@H]1C(CO)=O)=O
Computed Properties
- Exact Mass: 362.20932405g/mol
- Monoisotopic Mass: 362.20932405g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 26
- Rotatable Bond Count: 3
- Complexity: 655
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 94.8?2
Pregn-4-ene-3,20-dione,16,18,21-trihydroxy-, (16a)- (9CI) Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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