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CID 16718592

PubChem CID
16718592
Structure
CID 16718592_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
1050.5 g/mol
Dates
  • Create:
    2007-08-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 16718592.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;N-[3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

2.1.2 InChI

InChI=1S/C31H33F3N2O5S.C23H23ClFNO5/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34;1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3;4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t25-,30-;19-/m11/s1

2.1.3 InChIKey

STJYOFBMYXONQK-CKRRFMBBSA-N

2.1.4 SMILES

CCC[C@]1(CC(=O)C(=C(O1)O)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)CCC4=CC=CC=C4.CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O

2.2 Molecular Formula

C54H56ClF4N3O10S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1050.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Property Name
Rotatable Bond Count
Property Value
18
Property Name
Exact Mass
Property Value
1049.3311065 g/mol
Property Name
Monoisotopic Mass
Property Value
1049.3311065 g/mol
Property Name
Topological Polar Surface Area
Property Value
201 A^2
Property Name
Heavy Atom Count
Property Value
73
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
1760
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS