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2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile

HCID 185504
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
22660-96-4
Standard SMILES
N#CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
RJPLGQRRNXUSQI-SWRVSKMJSA-N
Molecular formula
C20H27NO12
Average molar mass
473.4 g/mol
Monoisotopic mass
473.1533253

Names & identifiers

Preferred name
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
IUPAC
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile

Database identifiers

CAS
22660-96-4
PubChem CID
185504

Properties

Computed structural properties

XLogP
-2.7
Topological polar surface area
223 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
13
Rotatable bonds
7
Heavy atoms
33
Formal charge
0
Complexity
667

Related reactions

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Compound notes

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