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Lewis-b tetrasaccharide

CAT: 0127-OR1076347Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
80081-06-7
MDL Number
MFCD01632618
Smiles
O[C@@H] ([C@@H] ([C@@H] ([C@@H] (O1) C) O) O) [C@@H]1O[C@H] ([C@H] (O[C@H] ([C@@H]2NC (C) =O) O) CO) [C@@H]2O[C@H]3[C@@H] ([C@H] ([C@H] ([C@H] (O3) CO) O) O) O[C@H]4[C@H] ([C@@H] ([C@@H] ([C@@H] (O4) C) O) O) O

Chemical Information

GlyTouCan:G85632MT
CAS Number80081-06-7
PubChem CID16760538
IUPAC NameN-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Molecular FormulaC26H45NO19
Molecular Weight675.6
XLogP-6.9
Topological Polar Surface Area316
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity997
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)O)CO)O)O)O
InChI
InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)
InChIKey
OXNGKCPRVRBHPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GlyTouCan:G85632MT
CAS: 80081-06-7
CID: 16760538
Formula: C26H45NO19
MW: 675.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight675.6
XLogP3-6.9
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count9
Exact Mass675.25857821
Monoisotopic Mass675.25857821
Topological Polar Surface Area316 Ų
Heavy Atom Count46
Formal Charge0
Complexity997
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count20
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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