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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
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ChemBase ID:
200792
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Molecular Formular:
C22H23NO6
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Molecular Mass:
397.42112
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Monoisotopic Mass:
397.15253746
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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
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Cite this record
CBID:200792 http://www.chembase.cn/molecule-200792.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.7979562
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.85021037
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LogD (pH = 7.4)
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-0.7089287
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Log P
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2.5544012
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Molar Refractivity
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104.9128 cm3
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Polarizability
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41.1898 Å3
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Polar Surface Area
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105.84 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent