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BO 1341

CAT: 0013-GTR19195308-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195308-02Size:100 mg
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Description
BO 1341 is a semisynthetic cephalosporin antibiotic used in research. It is applied in microbiological and pharmacological studies, including in vitro assays for antibacterial activity and in vivo models of bacterial infection, to investigate its efficacy and mechanism of action.
CAS Number
119068-46-1
Smiles
[H][C@]12SCC (C[n+]3ccc4cc (O) c (O) cc4c3) =C (N1C (=O) [C@H]2NC (=O) C (=NOC (C) (C) C (O) =O) c1csc (N) n1) C ([O-]) =O
Molecular Formula
C26H24N6O9S2
Molecular Weight
628.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

BO 1341

semisynthetic cephalosporin having a 6,7-dihydroxyisoquinoline moiety at the C-3 methylene carbon; structure given in first source

CAS Number119068-46-1
PubChem CID9577438
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(6,7-dihydroxyisoquinolin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular FormulaC26H24N6O9S2
Molecular Weight628.6
XLogP1
Topological Polar Surface Area285
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1230
SMILES
CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC5=CC(=C(C=C5C=C4)O)O)C(=O)[O-]
InChI
InChI=1S/C26H24N6O9S2/c1-26(2,24(39)40)41-30-17(14-10-43-25(27)28-14)20(35)29-18-21(36)32-19(23(37)38)13(9-42-22(18)32)8-31-4-3-11-5-15(33)16(34)6-12(11)7-31/h3-7,10,18,22H,8-9H2,1-2H3,(H6,27,28,29,34,35,37,38,39,40)/b30-17+/t18-,22-/m1/s1
InChIKey
XMOLQYFYIRKUAY-PLEZTBHSSA-N
Chemical Structure
2D Structure
2D structure of BO 1341
CAS: 119068-46-1
CID: 9577438
Formula: C26H24N6O9S2
MW: 628.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.6
XLogP31
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass628.10461871
Monoisotopic Mass628.10461871
Topological Polar Surface Area285 Ų
Heavy Atom Count43
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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