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7α-Hydroxy Cephalothin

CAT: 1596-AR-C06461-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06461-06Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88837-50-7
Synonyms
(6R,7S) -3- (acetoxymethyl) -7-hydroxy-8-oxo-7- (2- (thiophen-2-yl) acetamido) -5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C16H16N2O7S2
Molecular Weight
412.43
API Name
Cefalonium

Chemical Information

7-Hydroxycefothiophene
CAS Number88837-50-7
PubChem CID22818249
IUPAC Name(6R,7S)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC16H16N2O7S2
Molecular Weight412.4
XLogP0.6
Topological Polar Surface Area187
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity726
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CC3=CC=CS3)O)SC1)C(=O)O
InChI
InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9-7-27-15-16(24,14(23)18(15)12(9)13(21)22)17-11(20)5-10-3-2-4-26-10/h2-4,15,24H,5-7H2,1H3,(H,17,20)(H,21,22)/t15-,16+/m1/s1
InChIKey
FIOOSTWJSUICFP-CVEARBPZSA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxycefothiophene
CAS: 88837-50-7
CID: 22818249
Formula: C16H16N2O7S2
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP30.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass412.03989320
Monoisotopic Mass412.03989320
Topological Polar Surface Area187 Ų
Heavy Atom Count27
Formal Charge0
Complexity726
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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CatalogName
HY-B1275A-01Cephalothin
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TRC-C261155-100MGCephalothin Sodium
HY-B1275-01Cephalothin (sodium)
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HY-B1275AR-01Cephalothin (Standard)

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