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1879-77-2 | Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
CAS No: 1879-77-2 Catalog No: AG002GK4 MDL No:
Product Description
Catalog Number:
AG002GK4
Chemical Name:
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
CAS Number:
1879-77-2
Molecular Formula:
C22H29FO4
Molecular Weight:
376.4617
IUPAC Name:
(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H29FO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1
InChI Key:
IKGBPSZWCRRUQS-DTAAKRQUSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)C)C)C
EC Number:
217-535-2
UNII:
0JS043FG0D
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
376.205g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
376.468g/mol
Monoisotopic Mass:
376.205g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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