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N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride
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ChemBase ID:
105986
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Molecular Formular:
C66H257Cl2N9O24
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Molecular Mass:
1632.69868
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Monoisotopic Mass:
1630.85435551
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SMILES and InChIs
SMILES:
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.CC(NC(=O)C)c1ccc(OC2CC(O)C(O)C(CO)O2)c(Oc2ccccc2)c1.OC=O
Canonical SMILES:
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.OCC1OC(CC(C1O)O)Oc1ccc(cc1Oc1ccccc1)C(NC(=O)C)C.OC=O.C.C.C.C.C.C.C.C.C.C.C.C.C.C
InChI:
InChI=1S/C22H27NO7.CH2O2.43CH4.2ClH.8H3N.15H2O/c1-13(23-14(2)25)15-8-9-18(19(10-15)28-16-6-4-3-5-7-16)29-21-11-17(26)22(27)20(12-24)30-21;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10,13,17,20-22,24,26-27H,11-12H2,1-2H3,(H,23,25);1H,(H,2,3);43*1H4;2*1H;8*1H3;15*1H2
InChIKey:
ARNOCQCQWLXLRG-UHFFFAOYSA-N
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Cite this record
CBID:105986 http://www.chembase.cn/molecule-105986.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride
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IUPAC Traditional name
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N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide tritetracontakis(flavan) formic acid octaamine pentadecahydrate dihydrochloride
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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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
LogD (pH = 5.5)
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1.1637275
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LogD (pH = 7.4)
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1.1637268
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Log P
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1.1637278
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Molar Refractivity
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107.2494 cm3
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Polarizability
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42.82453 Å3
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Polar Surface Area
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117.48 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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Acid pKa
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13.059998
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H Acceptors
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6
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H Donor
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4
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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2-8°C, Store Under Nitrogen
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent