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methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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ChemBase ID:
304797
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Molecular Formular:
C21H22N2O4
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Molecular Mass:
366.41038
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Monoisotopic Mass:
366.15795719
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SMILES and InChIs
SMILES:
c1(ccc2c(c1)[C@@]13[C@](C(=O)N2)(C(=O)OC)C[C@]2([C@@H]1N(CC=C2)CC3)C=C)O
Canonical SMILES:
COC(=O)[C@@]12C[C@]3([C@H]4[C@@]2(CCN4CC=C3)c2c(NC1=O)ccc(c2)O)C=C
InChI:
InChI=1S/C21H22N2O4/c1-3-19-7-4-9-23-10-8-20(16(19)23)14-11-13(24)5-6-15(14)22-17(25)21(20,12-19)18(26)27-2/h3-7,11,16,24H,1,8-10,12H2,2H3,(H,22,25)/t16-,19-,20+,21+/m0/s1
InChIKey:
LGEFXJCPQAMQOD-VRXWPRPYSA-N
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Cite this record
CBID:304797 http://www.chembase.cn/molecule-304797.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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IUPAC Traditional name
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methyl (1S,10R,12S,19S)-12-ethenyl-4-hydroxy-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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Synonyms
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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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9.384112
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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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-0.6110357
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LogD (pH = 7.4)
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1.150124
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Log P
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1.6722875
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Molar Refractivity
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102.4086 cm3
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Polarizability
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38.654182 Å3
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Polar Surface Area
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78.87 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent