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Deacetoxycephalothin

CAT: 0931-T31239-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T31239-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34691-02-6
Target
Others
Related Pathways
Others
Bioactivity
Deacetoxycephalothin is a biochemical.
Smiles
C(O)(=O)C=1N2[C@@]([C@H](NC(CC3=CC=CS3)=O)C2=O)(SCC1C)[H]
Molecular Formula
C14H14N2O4S2
Molecular Weight
338.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Deacetoxycephalothin
CAS Number34691-02-6
PubChem CID94457
IUPAC Name(6R,7R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H14N2O4S2
Molecular Weight338.4
XLogP0.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity563
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
InChI
InChI=1S/C14H14N2O4S2/c1-7-6-22-13-10(12(18)16(13)11(7)14(19)20)15-9(17)5-8-3-2-4-21-8/h2-4,10,13H,5-6H2,1H3,(H,15,17)(H,19,20)/t10-,13-/m1/s1
InChIKey
KCCXIEAFHKKZLW-ZWNOBZJWSA-N
Chemical Structure
2D Structure
2D structure of Deacetoxycephalothin
CAS: 34691-02-6
CID: 94457
Formula: C14H14N2O4S2
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass338.03949928
Monoisotopic Mass338.03949928
Topological Polar Surface Area140 Ų
Heavy Atom Count22
Formal Charge0
Complexity563
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
581565Deacetoxycephalothin

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