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82662-44-0 | 9beta,11beta-Epoxy-6alpha-fluoro-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione
CAS No: 82662-44-0 Catalog No: AG005CDW MDL No:
Product Description
Catalog Number:
AG005CDW
Chemical Name:
9beta,11beta-Epoxy-6alpha-fluoro-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione
CAS Number:
82662-44-0
Molecular Formula:
C22H27FO5
Molecular Weight:
390.4452
IUPAC Name:
(1S,2S,8S,10S,11S,13S,14R,15S,17S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
InChI:
InChI=1S/C22H27FO5/c1-11-6-13-14-8-16(23)15-7-12(25)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,27)17(26)10-24/h4-5,7,11,13-14,16,18,24,27H,6,8-10H2,1-3H3/t11-,13-,14-,16-,18-,19-,20-,21-,22+/m0/s1
InChI Key:
NMNNKCZINHXRCS-MIKKIGMBSA-N
SMILES:
OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2C[C@@H](C1=CC(=O)C=C[C@]31C)F
EC Number:
280-010-1
Properties
Complexity:
850
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
390.184g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
390.451g/mol
Monoisotopic Mass:
390.184g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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