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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic acid
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ChemBase ID:
200183
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Molecular Formular:
C28H27NO6
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Molecular Mass:
473.51708
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Monoisotopic Mass:
473.18383759
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C28H27NO6/c1-15-19-13-21-18-10-6-7-11-23(18)34-26(21)16(2)25(19)35-28(33)20(15)14-24(30)29-22(27(31)32)12-17-8-4-3-5-9-17/h3-5,8-9,13,22H,6-7,10-12,14H2,1-2H3,(H,29,30)(H,31,32)/t22-/m0/s1
InChIKey:
PAYVUEHXDUHQIG-QFIPXVFZSA-N
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Cite this record
CBID:200183 http://www.chembase.cn/molecule-200183.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic acid
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IUPAC Traditional name
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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic 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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3.5410898
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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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2.6591918
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LogD (pH = 7.4)
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1.2486289
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Log P
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4.6113315
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Molar Refractivity
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129.7665 cm3
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Polarizability
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50.684242 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