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60398-08-5 molecular structure
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4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid

ChemBase ID: 131475
Molecular Formular: C37H66N4O12
Molecular Mass: 758.93954
Monoisotopic Mass: 758.46772357
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(C=O)NC(=O)C)OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N)O)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(NC(=O)C)C=O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)C)C)O)O
InChI:
InChI=1S/C37H66N4O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(47)52-24-30(44)33(48)34(29(23-42)40-27(4)43)53-26(3)37(51)39-25(2)36(50)41-28(35(38)49)21-22-31(45)46/h23,25-26,28-30,33-34,44,48H,5-22,24H2,1-4H3,(H2,38,49)(H,39,51)(H,40,43)(H,41,50)(H,45,46)
InChIKey:
IQNQAWNXMSAMSY-UHFFFAOYSA-N

Cite this record

CBID:131475 http://www.chembase.cn/molecule-131475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
IUPAC Traditional name
4-carbamoyl-4-[2-(2-{[2-acetamido-4,5-dihydroxy-6-(octadecanoyloxy)-1-oxohexan-3-yl]oxy}propanamido)propanamido]butanoic acid
Synonyms
N-Acetylmuramyl-6-O-stearoyl-L-alanyl-D-isoglutamine
CAS Number
60398-08-5
MDL Number
MFCD00134835
PubChem SID
162225753
PubChem CID
4466131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4466131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0531354  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.95199895 
LogD (pH = 7.4) -0.717316  Log P 2.4105382 
Molar Refractivity 193.7774 cm3 Polarizability 77.18313 Å3
Polar Surface Area 260.75 Å2 Rotatable Bonds 34 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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