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156726-98-6 molecular structure
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methyl (2S,4R,5S)-2,4-bis(acetyloxy)-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate

ChemBase ID: 159092
Molecular Formular: C28H35NO14S
Molecular Mass: 641.6408
Monoisotopic Mass: 641.17782581
SMILES and InChIs

SMILES:
C1([C@@H]([C@@H](C([C@@](O1)(OC(=O)C)C(=O)OC)Sc1ccccc1)OC(=O)C)NC(=O)C)[C@@H]([C@H](COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
COC(=O)[C@@]1(OC(=O)C)OC([C@@H]([C@@H](OC(=O)C)COC(=O)C)OC(=O)C)[C@@H]([C@@H](C1Sc1ccccc1)OC(=O)C)NC(=O)C
InChI:
InChI=1S/C28H35NO14S/c1-14(30)29-22-24(23(40-17(4)33)21(39-16(3)32)13-38-15(2)31)43-28(27(36)37-7,42-19(6)35)26(25(22)41-18(5)34)44-20-11-9-8-10-12-20/h8-12,21-26H,13H2,1-7H3,(H,29,30)/t21-,22-,23+,24?,25+,26?,28-/m0/s1
InChIKey:
NZFKVWJLAMASCK-NBYMNXNUSA-N

Cite this record

CBID:159092 http://www.chembase.cn/molecule-159092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R,5S)-2,4-bis(acetyloxy)-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,4R,5S)-2,4-bis(acetyloxy)-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
Synonyms
5-(Acetylamino)-5-deoxy-3-S-phenyl-3-thio-D-erythro-α-L-gluco-2-nonulopyranosonic Acid Methyl Ester 2,4,7,8,9-Pentaacetate
CAS Number
156726-98-6
PubChem SID
162253227
PubChem CID
71312793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168200 external link Add to cart
PubChem 71312793 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71312793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8002  H Acceptors
H Donor LogD (pH = 5.5) 0.71229625 
LogD (pH = 7.4) 0.7122953  Log P 0.71229684 
Molar Refractivity 146.3981 cm3 Polarizability 60.024162 Å3
Polar Surface Area 196.13 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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