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1250-85-7 | Pregna-1,4,16-triene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-, (11β)-
CAS No: 1250-85-7 Catalog No: AG000MZ3 MDL No:
Product Description
Catalog Number:
AG000MZ3
Chemical Name:
Pregna-1,4,16-triene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-, (11β)-
CAS Number:
1250-85-7
Molecular Formula:
C23H27FO5
Molecular Weight:
402.4559
IUPAC Name:
[2-[(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C23H27FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h7-10,16-17,20,28H,4-6,11-12H2,1-3H3/t16-,17-,20-,21-,22-,23-/m0/s1
InChI Key:
YVPGZUWNVLRAKT-XYNXPQAZSA-N
SMILES:
CC(=O)OCC(=O)C1=CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
EC Number:
215-006-0
Properties
Complexity:
886
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
402.184g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
402.462g/mol
Monoisotopic Mass:
402.184g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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