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methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate
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ChemBase ID:
173219
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Molecular Formular:
C46H48ClNO8S
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Molecular Mass:
810.39322
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Monoisotopic Mass:
809.27891618
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](C(O1)(Cl)C(=O)OC)Sc1ccccc1)OCc1ccccc1)NC(=O)C)[C@@H]([C@H](COCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
COC(=O)C1(Cl)O[C@@H]([C@@H]([C@@H](OCc2ccccc2)COCc2ccccc2)OCc2ccccc2)[C@@H]([C@@H]([C@@H]1Sc1ccccc1)OCc1ccccc1)NC(=O)C
InChI:
InChI=1S/C46H48ClNO8S/c1-33(49)48-40-42(56-46(47,45(50)51-2)44(57-38-26-16-7-17-27-38)43(40)55-31-37-24-14-6-15-25-37)41(54-30-36-22-12-5-13-23-36)39(53-29-35-20-10-4-11-21-35)32-52-28-34-18-8-3-9-19-34/h3-27,39-44H,28-32H2,1-2H3,(H,48,49)/t39-,40-,41+,42+,43+,44-,46?/m0/s1
InChIKey:
KCDZRKSFBWKDOY-YZUHWFGOSA-N
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Cite this record
CBID:173219 http://www.chembase.cn/molecule-173219.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate
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IUPAC Traditional name
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methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate
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Synonyms
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5-(Acetylamino)-2-chloro-2,5-dideoxy-3-S-phenyl-4,7,8,9-tetrakis-O-(phenylmethyl)-3-thio-D-erythro-L-gluco-2-nonulopyranosonic Acid Methyl Ester
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Methyl 5-acetamido-4,7,8,9-tetra-O-benzyl-2-chloro-2,3,5-trideoxy-3-phenylthio-D-erytho-L-gluco-2-nonulopyranosonate
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.800731
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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9.170826
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LogD (pH = 7.4)
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9.170825
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Log P
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9.170826
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Molar Refractivity
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221.6334 cm3
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Polarizability
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87.73896 Å3
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Polar Surface Area
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101.55 Å2
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Rotatable Bonds
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20
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent