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1217445-37-8 molecular structure
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(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine

ChemBase ID: 157198
Molecular Formular: C23H33N3O4S
Molecular Mass: 447.59082
Monoisotopic Mass: 447.21917755
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O.CCN1CCCCC1
Canonical SMILES:
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.CCN1CCCCC1
InChI:
InChI=1S/C16H18N2O4S.C7H15N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);2-7H2,1H3/t11-,12+,14-;/m1./s1
InChIKey:
KLNSFLVJJKLEDK-LQDWTQKMSA-N

Cite this record

CBID:157198 http://www.chembase.cn/molecule-157198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 1-ethylpiperidine
IUPAC Traditional name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[2-(2H5)phenyl(2H2)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N-ethylpiperidine
Synonyms
Benzylpenicilline-d7 N-ethylpiperidinium salt
Penicillin G-d7 N-ethylpiperidinium salt
苄青霉素-d7 N-乙基哌啶鎓盐
青霉素 G-d7 N-乙基哌啶鎓盐
CAS Number
1217445-37-8
MDL Number
MFCD11975224
PubChem SID
162251335
PubChem CID
71312421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32985 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5292811  H Acceptors
H Donor LogD (pH = 5.5) -0.8828292 
LogD (pH = 7.4) -2.2857618  Log P 1.080678 
Molar Refractivity 84.5278 cm3 Polarizability 33.37012 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+7 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C23D7H26N3O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32985 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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