Cas no 68791-47-9 (9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate)
68791-47-9 structure
Product Name:9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate
CAS No:68791-47-9
MF:C25H33FO6
MW:448.52433180809
CID:972076
PubChem ID:53470661
Update Time:2025-04-19
9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate Chemical and Physical Properties
Names and Identifiers
-
- 9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate
- [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
- 68791-47-9
- NS00063631
- SCHEMBL19726402
- DTXSID80218904
- EINECS 272-293-5
-
- Inchi： 1S/C25H33FO6/c1-4-5-21(31)32-24(20(30)14-27)11-9-17-18-7-6-15-12-16(28)8-10-22(15,2)25(18,26)19(29)13-23(17,24)3/h8,10,12,17-19,27,29H,4-7,9,11,13-14H2,1-3H3/t17-,18-,19-,22-,23-,24-,25-/m0/s1
- InChI Key： JMNCBDUSHPYROE-ZLOBPOPUSA-N
- SMILES： F[C@@]12[C@]3(C=CC(C=C3CC[C@H]1[C@@H]1CC[C@](C(CO)=O)([C@@]1(C)C[C@@H]2O)OC(CCC)=O)=O)C
Computed Properties
- Exact Mass: 448.22611693g/mol
- Monoisotopic Mass: 448.22611693g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 32
- Rotatable Bond Count: 6
- Complexity: 910
- 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: 2.4
- Topological Polar Surface Area: 101?2
9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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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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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
68791-47-9 (9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate) Related Products
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