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164256702 molecular structure
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3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

ChemBase ID: 200792
Molecular Formular: C22H23NO6
Molecular Mass: 397.42112
Monoisotopic Mass: 397.15253746
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCC(=O)O
Canonical SMILES:
O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCC(=O)O
InChI:
InChI=1S/C22H23NO6/c1-12-13(6-7-20(24)23-9-8-21(25)26)22(27)29-18-11-19-16(10-15(12)18)14-4-2-3-5-17(14)28-19/h10-11H,2-9H2,1H3,(H,23,24)(H,25,26)
InChIKey:
FHJNWRVBBJDQJC-UHFFFAOYSA-N

Cite this record

CBID:200792 http://www.chembase.cn/molecule-200792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid
IUPAC Traditional name
3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid
PubChem SID
164256702
PubChem CID
1805558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7979562  H Acceptors
H Donor LogD (pH = 5.5) 0.85021037 
LogD (pH = 7.4) -0.7089287  Log P 2.5544012 
Molar Refractivity 104.9128 cm3 Polarizability 41.1898 Å3
Polar Surface Area 105.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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