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DC-159a

CAT: 0931-T204310-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204310-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
931411-93-7
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
DC-159a, an 8-methoxy fluoroquinolone, possesses broad-spectrum antibacterial activity, with a particular efficacy against Gram-positive pathogens. The MIC90 values for DC-159a are 0.5 μg/mL against Streptococcus anginosus group, 4 μg/mL against Clostridium difficile, and 2 μg/mL against Bacteroides fragilis.
Smiles
C[C@@]1(C2(CC2)CN(C(C(OC)=C3N([C@H]4[C@H](C4)F)C=C5C(O)=O)=C(F)C=C3C5=O)C1)N.C[C@@]6(C7(CC7)CN(C(C(OC)=C8N([C@H]9[C@H](C9)F)C=C%10C(O)=O)=C(F)C=C8C%10=O)C6)N.O
Molecular Formula
C21H23F2N3O4 0.5H2O
Molecular Weight
428.4295
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

bis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrate
CAS Number931411-93-7
PubChem CID25262664
IUPAC Namebis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrate
Molecular FormulaC42H48F4N6O9
Molecular Weight856.9
Topological Polar Surface Area193
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Heavy Atom Count61
Formal Charge0
Complexity818
SMILES
C[C@]1(CN(CC12CC2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F)N.C[C@]1(CN(CC12CC2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F)N.O
InChI
InChI=1S/2C21H23F2N3O4.H2O/c2*1-20(24)8-25(9-21(20)3-4-21)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;/h2*5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);1H2/t2*12-,14+,20+;/m00./s1
InChIKey
HXKFQPMCSCVBNE-HGTQGNQKSA-N
Chemical Structure
2D Structure
2D structure of bis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid);hydrate
CAS: 931411-93-7
CID: 25262664
Formula: C42H48F4N6O9
MW: 856.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight856.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count8
Exact Mass856.34188978
Monoisotopic Mass856.34188978
Topological Polar Surface Area193 Ų
Heavy Atom Count61
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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