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108068-98-0 molecular structure
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hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

ChemBase ID: 127985
Molecular Formular: C32H31N3O5
Molecular Mass: 537.60564
Monoisotopic Mass: 537.22637111
SMILES and InChIs

SMILES:
CCCCCCOC(=O)C1(CC2n3c4ccccc4c4c5c(c6c7ccccc7n(c6c34)C1(O2)C)CNC5=O)O
Canonical SMILES:
CCCCCCOC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI:
InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)
InChIKey:
ZHEHVZXPFVXKEY-UHFFFAOYSA-N

Cite this record

CBID:127985 http://www.chembase.cn/molecule-127985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
IUPAC Traditional name
hexyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
Synonyms
KT 5720
KT5720
CAS Number
108068-98-0
PubChem SID
162222301
PubChem CID
3844
Wikipedia Title
KT5720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia KT5720 external link
PubChem 3844 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.7129  H Acceptors
H Donor LogD (pH = 5.5) 5.6962414 
LogD (pH = 7.4) 5.696033  Log P 5.696244 
Molar Refractivity 149.1954 cm3 Polarizability 62.452038 Å3
Polar Surface Area 94.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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