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120308-52-3 molecular structure
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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

ChemBase ID: 173219
Molecular Formular: C46H48ClNO8S
Molecular Mass: 810.39322
Monoisotopic Mass: 809.27891618
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

Cite this record

CBID:173219 http://www.chembase.cn/molecule-173219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
Synonyms
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
Methyl 5-acetamido-4,7,8,9-tetra-O-benzyl-2-chloro-2,3,5-trideoxy-3-phenylthio-D-erytho-L-gluco-2-nonulopyranosonate
CAS Number
120308-52-3
PubChem SID
164229129
PubChem CID
71750167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M275285 external link Add to cart
PubChem 71750167 external link
Data Source Data ID Price
TRC
M275285 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.800731  H Acceptors
H Donor LogD (pH = 5.5) 9.170826 
LogD (pH = 7.4) 9.170825  Log P 9.170826 
Molar Refractivity 221.6334 cm3 Polarizability 87.73896 Å3
Polar Surface Area 101.55 Å2 Rotatable Bonds 20 
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

TRC TRC
Toronto Research Chemicals - M275285 external link
A sialic acid derivative.

REFERENCES

REFERENCES

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PATENTS

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