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2925-98-6 | 2'H-Pregna-2,4,6-trieno[3,2-c]pyrazol-20-one, 2'-(p-fluorophenyl)-11β,1-dihydroxy-6,16α-dimethyl- (8CI)
CAS No: 2925-98-6 Catalog No: AG002XV8 MDL No:
Product Description
Catalog Number:
AG002XV8
Chemical Name:
2'H-Pregna-2,4,6-trieno[3,2-c]pyrazol-20-one, 2'-(p-fluorophenyl)-11β,1-dihydroxy-6,16α-dimethyl- (8CI)
CAS Number:
2925-98-6
Molecular Formula:
C30H35FN2O3
Molecular Weight:
490.6089
IUPAC Name:
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,11,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]ethanone
InChI:
InChI=1S/C30H35FN2O3/c1-16-10-22-24-11-17(2)30(36,18(3)34)29(24,5)14-26(35)27(22)28(4)13-19-15-32-33(25(19)12-23(16)28)21-8-6-20(31)7-9-21/h6-10,12,15,17,22,24,26-27,35-36H,11,13-14H2,1-5H3/t17-,22+,24+,26+,27-,28+,29+,30+/m1/s1
InChI Key:
REDLYOWJSWINBB-DUIWYZBESA-N
SMILES:
O[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)Cc4cnn(c4C=C1C(=C3)C)c1ccc(cc1)F)C[C@H]([C@]2(O)C(=O)C)C
NSC Number:
81429
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
490.263g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
490.619g/mol
Monoisotopic Mass:
490.263g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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