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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
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ChemBase ID:
176266
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Molecular Formular:
C24H33NO16
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Molecular Mass:
591.51592
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Monoisotopic Mass:
591.17993398
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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
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Cite this record
CBID:176266 http://www.chembase.cn/molecule-176266.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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2,4,7,8,9-Pentaacetate-N-[(acetyloxy)acetyl]-neuraminic Acid Methyl Ester
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2,4,7,8,9-Pentaacetyl-D-N-acetylglycolylneuraminic Acid Methyl Ester
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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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12.116012
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H Acceptors
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9
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H Donor
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1
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LogD (pH = 5.5)
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-1.5885391
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LogD (pH = 7.4)
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-1.5885464
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Log P
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-1.588539
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Molar Refractivity
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125.1617 cm3
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Polarizability
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52.116444 Å3
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Polar Surface Area
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222.43 Å2
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Rotatable Bonds
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19
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent