Aspoxicillin

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Description

Aspoxicillin is a broad-spectrum antimicrobial agent against Actinobacillus pleuropneumoniae with of MIC90 < or = 0.05 μg/ml. (In Vitro) :Aspoxicillin induces postantibiotic effects against Staphylococcus aureus Smith of 1.7 h in vitro .Growth suppression by sub-MICs of aspoxicillin was examined in vitro using either previously unexposed bacterial cells or cells which had been pre-exposed to twice the MIC of aspoxicillin for 2 h . (In Vivo) :Aspoxicillin has a long half-life in mouse serum of 55 minutes. Aspoxicillin induces PAEs against Staphylococcus aureus Smith of 5.2 h in vivo in a thigh infection model in neutropenic mice .

CAS Number

63358-49-6

Field of Research

Pharmacology & Drug Discovery

Purity

>98% (HPLC)

Solubility

In Vitro: H2O : 25 mg/mL (50.66 mM)

Smiles

[H][C@]12SC (C) (C) [C@@H] (N1C (=O) [C@H]2N ([C@@H] (C (N) =O) c1ccc (O) cc1) C (=O) [C@@H] (CC (N) =O) NC) C (O) =O

Molecular Formula

C21H27N5O7S

Molecular Weight

493.54

Storage Conditions

Storage temperature: -20°C. Stability: ≥ 2 years

Notes

For research use only.

Chemical Information

Aspoxicillin

Aspoxicillin is a peptide.

CAS Number	63358-49-6
PubChem CID	71961
IUPAC Name	(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula	C21H27N5O7S
Molecular Weight	493.5
XLogP	-3.4
Topological Polar Surface Area	216
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	34
Formal Charge	0
Complexity	860

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C

InChI

InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1

InChIKey

BHELIUBJHYAEDK-OAIUPTLZSA-N

Chemical Structure

2D Structure

CAS: 63358-49-6

CID: 71961

Formula: C21H27N5O7S

MW: 493.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	493.5
XLogP3	-3.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	493.16311939
Monoisotopic Mass	493.16311939
Topological Polar Surface Area	216 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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BA1104-25	Aspoxicillin
HY-135842R	Aspoxicillin (Standard)
TRC-A788675-100MG	Aspoxicillin (>80%)
TRC-A788675-50MG	Aspoxicillin (~80%)
MBS5782150	L-Aspoxicillin trihydrate

Aspoxicillin

Chemical Information

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