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X-GlcA

CAT: 1489-X8060-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1489-X8060-03Size:25 mg
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CAS Number
114162-64-0

Chemical Information

beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
CAS Number114162-64-0
PubChem CID2733578
IUPAC Name(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
Molecular FormulaC20H26BrClN2O7
Molecular Weight521.8
Topological Polar Surface Area158
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity532
SMILES
C1CCC(CC1)N.C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br
InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
JXCKZXHCJOVIAV-CYRSAHDMSA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
CAS: 114162-64-0
CID: 2733578
Formula: C20H26BrClN2O7
MW: 521.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass520.06119
Monoisotopic Mass520.06119
Topological Polar Surface Area158 Ų
Heavy Atom Count31
Formal Charge0
Complexity532
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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