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Cefotetan

CAT: 0127-BUP10538-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10538-03Size:25 mg
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CAS Number
69712-56-7
Synonyms
Apacef
Purity
=95%
Smiles
CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O

Chemical Information

Cefotetan

Cefotetan is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).

CAS Number69712-56-7
PubChem CID53025
IUPAC Name(6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC17H17N7O8S4
Molecular Weight575.6
XLogP0.1
Topological Polar Surface Area321
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity1090
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O
InChI
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1
InChIKey
SRZNHPXWXCNNDU-RHBCBLIFSA-N
Chemical Structure
2D Structure
2D structure of Cefotetan
CAS: 69712-56-7
CID: 53025
Formula: C17H17N7O8S4
MW: 575.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.6
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass575.00214522
Monoisotopic Mass575.00214522
Topological Polar Surface Area321 Ų
Heavy Atom Count36
Formal Charge0
Complexity1090
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

Alternative Products

CatalogName
C012-100MGCefotetan
C117-100MGCefotetan Disodium
268036-01Δ2-Cefotetan
TRC-C242972-25MGCefotetan-13C3
HY-N6670R-01Cefotetan (Standard)
HY-108879Cefotetan (disodium)

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