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13258-79-2 | 13,17-Secoandrosta-1,4-dien-17-oic acid, 9-fluoro-11β,13-dihydroxy-3-oxo-, δ-lactone (8CI)
CAS No: 13258-79-2 Catalog No: AG0010VN MDL No:
Product Description
Catalog Number:
AG0010VN
Chemical Name:
13,17-Secoandrosta-1,4-dien-17-oic acid, 9-fluoro-11β,13-dihydroxy-3-oxo-, δ-lactone (8CI)
CAS Number:
13258-79-2
Molecular Formula:
C19H23FO4
Molecular Weight:
334.3819
IUPAC Name:
(4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-11-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydronaphtho[2,1-f]chromene-2,8-dione
InChI:
InChI=1S/C19H23FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-15,22H,3-6,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1
InChI Key:
XUYWZQUKJIPOPA-HQRJMKCBSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CCC(=O)O2)C)C
NSC Number:
89846
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
334.158g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.387g/mol
Monoisotopic Mass:
334.158g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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