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4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene-15-carboxamide
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ChemBase ID:
128536
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Molecular Formular:
C32H34N4O6
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Molecular Mass:
570.63556
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Monoisotopic Mass:
570.24783483
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SMILES and InChIs
SMILES:
CC(C)(c1nc(no1)c1ccccc1)NC(=O)C1=C(C2C34CCN(C(C3(C1)O)Cc1c4c(c(cc1)O)O2)CC1CC1)O
Canonical SMILES:
O=C(C1=C(O)C2C34C(C1)(O)C(Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C
InChI:
InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)
InChIKey:
AXQACEQYCPKDMV-UHFFFAOYSA-N
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Cite this record
CBID:128536 http://www.chembase.cn/molecule-128536.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene-15-carboxamide
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IUPAC Traditional name
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4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraene-15-carboxamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.701225
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-0.21176632
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LogD (pH = 7.4)
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-0.14050809
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Log P
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-0.007021618
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Molar Refractivity
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165.7844 cm3
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Polarizability
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59.695156 Å3
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Polar Surface Area
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141.18 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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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Admin Routes
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Oral
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Show
data source
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Legal Status
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Investigational New Drug
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent