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Cefmetazole Lactone (~90%)

CAT: 0572-TRC-C242855-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C242855-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70993-70-3
Synonyms
(5aR-cis)-2-[(Cyanomethyl)thio]-N-(1,4,5a,6-tetrahydro-6-methoxy-1,7-dioxo-3H,7H-azeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl)-acetamide
Hazard Statement
May be harmful if swallowed.
Smiles
O=C1[C@](NC(CSCC#N)=O)([O]C)[C@@H]2([H])SCC3=C(C(OC3)=O)N21
Molecular Formula
C13H13N3O5S2
Molecular Weight
355.39
InChI
InChI=1S/C13H13N3O5S2/c1-20-13(15-8(17)6-22-3-2-14)11(19)16-9-7(4-21-10(9)18)5-23-12(13)16/h12H,3-6H2,1H3,(H,15,17)/t12-,13+/m1/s1
Additionnal Information
IUPAC name: 2-((cyanomethyl)thio)-N-((5aR,6S)-6-methoxy-1,7-dioxo-1,4,5a,6-tetrahydro-3H,7H-azeto[2,1-b]furo[3,4-d][1,3]thiazin-6-yl)acetamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cefmetazole Lactone
CAS Number70993-70-3
PubChem CID125306221
IUPAC Name2-(cyanomethylsulfanyl)-N-[(4S,5R)-4-methoxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
Molecular FormulaC13H13N3O5S2
Molecular Weight355.4
XLogP-0.9
Topological Polar Surface Area159
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity670
SMILES
CO[C@@]1([C@@H]2N(C1=O)C3=C(COC3=O)CS2)NC(=O)CSCC#N
InChI
InChI=1S/C13H13N3O5S2/c1-20-13(15-8(17)6-22-3-2-14)11(19)16-9-7(4-21-10(9)18)5-23-12(13)16/h12H,3-6H2,1H3,(H,15,17)/t12-,13+/m1/s1
InChIKey
GOWIXGITSXCYTK-OLZOCXBDSA-N
Chemical Structure
2D Structure
2D structure of Cefmetazole Lactone
CAS: 70993-70-3
CID: 125306221
Formula: C13H13N3O5S2
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP3-0.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass355.02966287
Monoisotopic Mass355.02966287
Topological Polar Surface Area159 Ų
Heavy Atom Count23
Formal Charge0
Complexity670
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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