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2353-58-4 | Pregnan-20-one, 21-(acetyloxy)-6-fluoro-3,5,17-trihydroxy-16-methyl-, (3β,5α,6β,16α)- (9CI)
CAS No: 2353-58-4 Catalog No: AG002NLR MDL No:
Product Description
Catalog Number:
AG002NLR
Chemical Name:
Pregnan-20-one, 21-(acetyloxy)-6-fluoro-3,5,17-trihydroxy-16-methyl-, (3β,5α,6β,16α)- (9CI)
CAS Number:
2353-58-4
Molecular Formula:
C24H37FO6
Molecular Weight:
440.5454
IUPAC Name:
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-6-fluoro-3,5,17-trihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C24H37FO6/c1-13-9-18-16-10-19(25)23(29)11-15(27)5-7-21(23,3)17(16)6-8-22(18,4)24(13,30)20(28)12-31-14(2)26/h13,15-19,27,29-30H,5-12H2,1-4H3/t13-,15+,16-,17+,18+,19-,21-,22+,23+,24+/m1/s1
InChI Key:
KQTAJQABUFCAQB-HRXZAKAYSA-N
SMILES:
O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](F)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)C)C)C)C
EC Number:
219-092-0
NSC Number:
70800
Properties
Complexity:
773
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
440.257g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
440.552g/mol
Monoisotopic Mass:
440.257g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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