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3092-91-9 | Pregn-4-ene-3,20-dione, 6α-fluoro-11β,14,17,21-tetrahydroxy-16α-methyl- (7CI,8CI)
CAS No: 3092-91-9 Catalog No: AG0031O4 MDL No:
Product Description
Catalog Number:
AG0031O4
Chemical Name:
Pregn-4-ene-3,20-dione, 6α-fluoro-11β,14,17,21-tetrahydroxy-16α-methyl- (7CI,8CI)
CAS Number:
3092-91-9
Molecular Formula:
C22H31FO6
Molecular Weight:
410.4763
IUPAC Name:
(6S,8R,9S,10R,11S,13S,14R,16R,17R)-6-fluoro-11,14,17-trihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H31FO6/c1-11-8-21(28)14-7-15(23)13-6-12(25)4-5-19(13,2)18(14)16(26)9-20(21,3)22(11,29)17(27)10-24/h6,11,14-16,18,24,26,28-29H,4-5,7-10H2,1-3H3/t11-,14-,15+,16+,18-,19+,20+,21-,22+/m1/s1
InChI Key:
JIXAKIBJVLZNKU-NGFFSQMXSA-N
SMILES:
OCC(=O)[C@@]1(O)[C@H](C)C[C@@]2([C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)F)O
NSC Number:
60798
Properties
Complexity:
796
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
410.21g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
410.482g/mol
Monoisotopic Mass:
410.21g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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