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Nafcillin sodium monohydrate

CAT: 0127-BUP15832Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15832Size:50 mg
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CAS Number
7177-50-6
Synonyms
CL 8491, nafcillin sodium
Purity
=90%
Smiles
O.[Na+].CCOc1ccc2ccccc2c1ON[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O

Chemical Information

Nafcillin sodium monohydrate

Nafcillin sodium monohydrate is a hydrate and an organic sodium salt. It contains a nafcillin sodium.

CAS Number7177-50-6
PubChem CID23704143
IUPAC Namesodium;(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
Molecular FormulaC21H23N2NaO6S
Molecular Weight454.5
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity705
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].O.[Na+]
InChI
InChI=1S/C21H22N2O5S.Na.H2O/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);;1H2/q;+1;/p-1/t15-,16+,19-;;/m1../s1
InChIKey
OCXSDHJRMYFTMA-KMFBOIRUSA-M
Chemical Structure
2D Structure
2D structure of Nafcillin sodium monohydrate
CAS: 7177-50-6
CID: 23704143
Formula: C21H23N2NaO6S
MW: 454.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass454.11745191
Monoisotopic Mass454.11745191
Topological Polar Surface Area125 Ų
Heavy Atom Count31
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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