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7177-50-6 molecular structure
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sodium 6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

ChemBase ID: 798216
Molecular Formular: C21H23N2NaO6S
Molecular Mass: 454.47189
Monoisotopic Mass: 454.11745175
SMILES and InChIs

SMILES:
N12C(C(SC1C(C2=O)NC(=O)c1c2ccccc2ccc1OCC)(C)C)C(=O)[O-].[Na+].O
Canonical SMILES:
CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)[O-])(C)C)cccc2.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
InChIKey:
OCXSDHJRMYFTMA-UHFFFAOYSA-M

Cite this record

CBID:798216 http://www.chembase.cn/molecule-798216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
IUPAC Traditional name
sodium 6-(2-ethoxynaphthalene-1-amido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
Synonyms
sodium (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
CAS Number
7177-50-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10625 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10625 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.309409  H Acceptors
H Donor LogD (pH = 5.5) 0.11520103 
LogD (pH = 7.4) -1.1349657  Log P 2.289126 
Molar Refractivity 118.9755 cm3 Polarizability 42.997944 Å3
Polar Surface Area 98.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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