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118865-38-6 molecular structure
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methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate

ChemBase ID: 176266
Molecular Formular: C24H33NO16
Molecular Mass: 591.51592
Monoisotopic Mass: 591.17993398
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](CC(O1)(OC(=O)C)C(=O)OC)OC(=O)C)NC(=O)COC(=O)C)[C@@H](C(COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
COC(=O)C1(OC(=O)C)C[C@@H](OC(=O)C)[C@H]([C@@H](O1)[C@@H](C(OC(=O)C)COC(=O)C)OC(=O)C)NC(=O)COC(=O)C
InChI:
InChI=1S/C24H33NO16/c1-11(26)35-9-18(38-14(4)29)21(39-15(5)30)22-20(25-19(32)10-36-12(2)27)17(37-13(3)28)8-24(41-22,23(33)34-7)40-16(6)31/h17-18,20-22H,8-10H2,1-7H3,(H,25,32)/t17-,18?,20+,21+,22+,24?/m0/s1
InChIKey:
YVLNEPRLKNKBFL-DHKJWBDNSA-N

Cite this record

CBID:176266 http://www.chembase.cn/molecule-176266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
IUPAC Traditional name
methyl (4S,5R,6R)-2,4-bis(acetyloxy)-5-[2-(acetyloxy)acetamido]-6-[(1S)-1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylate
Synonyms
2,4,7,8,9-Pentaacetate-N-[(acetyloxy)acetyl]-neuraminic Acid Methyl Ester
2,4,7,8,9-Pentaacetyl-D-N-acetylglycolylneuraminic Acid Methyl Ester
CAS Number
118865-38-6
PubChem SID
164232176
PubChem CID
71751485

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P224300 external link Add to cart
PubChem 71751485 external link
Data Source Data ID Price
TRC
P224300 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751485 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.116012  H Acceptors
H Donor LogD (pH = 5.5) -1.5885391 
LogD (pH = 7.4) -1.5885464  Log P -1.588539 
Molar Refractivity 125.1617 cm3 Polarizability 52.116444 Å3
Polar Surface Area 222.43 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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