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MCB-3681

CAT: 0013-GTR19205453-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205453-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MCB-3681
CAS Number
790704-42-6
Field of Research
Infectious Disease & Virology
Smiles
CC (=O) NC[C@H]1CN (C (=O) O1) c1ccc (OCC2 (O) CCN (CC2) c2cc3n (cc (C (O) =O) c (=O) c3cc2F) C2CC2) c (F) c1
Molecular Formula
C31H32F2N4O8
Molecular Weight
626.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-(4-((4-((5S)-5-(Acetamidomethyl)-2-oxo-oxazolidin-3-yl)-2-fluoro-phenoxy)methyl)-4-hydroxy-1-piperidyl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CAS Number790704-42-6
PubChem CID11273606
IUPAC Name7-[4-[[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]-4-hydroxypiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC31H32F2N4O8
Molecular Weight626.6
XLogP3.1
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count45
Formal Charge0
Complexity1210
SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)OCC3(CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)O)F
InChI
InChI=1S/C31H32F2N4O8/c1-17(38)34-13-20-14-37(30(42)45-20)19-4-5-27(24(33)10-19)44-16-31(43)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18/h4-5,10-12,15,18,20,43H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)/t20-/m0/s1
InChIKey
YEDRNPDLVCNIAV-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of 7-(4-((4-((5S)-5-(Acetamidomethyl)-2-oxo-oxazolidin-3-yl)-2-fluoro-phenoxy)methyl)-4-hydroxy-1-piperidyl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CAS: 790704-42-6
CID: 11273606
Formula: C31H32F2N4O8
MW: 626.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight626.6
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass626.21882032
Monoisotopic Mass626.21882032
Topological Polar Surface Area149 Ų
Heavy Atom Count45
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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