5-Bromo-4-chloro-3-indolyl β-D-glucuronide cyclohexylammonium salt

CAS	114162-64-0
Structure
Synonyms	X-Gluc
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 Weight	521.79
Molecular Formula	C14H13BrClNO7.C6H13N
Canonical 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
InChI Key	JXCKZXHCJOVIAV-CYRSAHDMSA-N
Melting Point	228-230 °C
Purity	98%
Density	1.424 g/ml
Appearance	White to off-white solid