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4-(6-{13-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid tetraamine
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ChemBase ID:
153497
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Molecular Formular:
C44H54N6O15
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Molecular Mass:
906.93076
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Monoisotopic Mass:
906.36471506
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SMILES and InChIs
SMILES:
COc1cc2cc(oc2cc1N1CCOCCN(CCOCCOCC1)c1cc2c(cc1OC)cc(o2)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O.N.N.N.N
Canonical SMILES:
COc1cc2cc(oc2cc1N1CCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)O)C(=O)O)c1ccc(cc1C(=O)O)C(=O)O.N.N.N.N
InChI:
InChI=1S/C44H42N2O15.4H3N/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54;;;;/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);4*1H3
InChIKey:
YOCGRQZHCWKEIU-UHFFFAOYSA-N
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Cite this record
CBID:153497 http://www.chembase.cn/molecule-153497.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(6-{13-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl}-5-methoxy-1-benzofuran-2-yl)benzene-1,3-dicarboxylic acid tetraamine
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IUPAC Traditional name
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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2.7059
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H Acceptors
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15
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H Donor
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4
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LogD (pH = 5.5)
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-2.5056145
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LogD (pH = 7.4)
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-7.874739
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Log P
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5.446292
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Molar Refractivity
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219.8265 cm3
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Polarizability
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86.995514 Å3
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Polar Surface Area
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228.11 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent