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3'-Sialyllactose

CAT: 1299-RG-S010400-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-S010400-02Size:25 mg
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CAS Number
35890-38-1
Synonyms
(2S,4S,5R,6R) -5-acetamido-2-[ (2R,3S,4S,5R,6S) -3,5-dihydroxy-2- (hydroxymethyl) -6-[ (2R,3R,4R,5R) -1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[ (1R,2R) -1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular Formula
C23H39NO19
Molecular Weight
633.55
Product Name Synonym
(2S,4S,5R,6R) -5-acetamido-2-[ (2R,3S,4S,5R,6S) -3,5-dihydroxy-2- (hydroxymethyl) -6-[ (2R,3R,4R,5R) -1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[ (1R,2R) -1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Chemical Information

3'-Sialyllactose

structure in first source

CAS Number35890-38-1
PubChem CID123914
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular FormulaC23H39NO19
Molecular Weight633.6
XLogP-7.5
Topological Polar Surface Area343
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Heavy Atom Count43
Formal Charge0
Complexity927
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O
InChI
InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1
InChIKey
OIZGSVFYNBZVIK-FHHHURIISA-N
Chemical Structure
2D Structure
2D structure of 3'-Sialyllactose
CAS: 35890-38-1
CID: 123914
Formula: C23H39NO19
MW: 633.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight633.6
XLogP3-7.5
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count19
Rotatable Bond Count15
Exact Mass633.21162801
Monoisotopic Mass633.21162801
Topological Polar Surface Area343 Ų
Heavy Atom Count43
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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