1-(5-Methoxy-1H-Indole-3-carboxylate)-β-D-glucopyranuronic Acid - CAS 242802-03-5

Name: 1-(5-Methoxy-1H-Indole-3-carboxylate)-β-D-glucopyranuronic Acid
Brand: BOC Sciences
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Catalog:	BB059146
Product Name:	1-(5-Methoxy-1H-Indole-3-carboxylate)-β-D-glucopyranuronic Acid
CAS:	242802-03-5
Synonyms:	Tegaserod metabolite M29.0; (5-Methoxy-1H-indole-3-yl)carbonyl beta-D-glucopyranosiduronic acid; beta-D-Glucopyranuronic acid, 1-(5-methoxy-1H-indole-3-carboxylate); .BETA.-D-GLUCOPYRANURONIC ACID, 1-(5-METHOXY-1H-INDOLE-3-CARBOXYLATE); (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methoxy-1H-indole-3-carbonyl)oxyoxane-2-carboxylic acid

Technical Data

IUPAC Name:	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-methoxy-1H-indole-3-carbonyl)oxyoxane-2-carboxylic acid
Description:	1-(5-Methoxy-1H-indole-3-carboxylate)-β-D-glucopyranuronic Acid is a is a derivative of Tegaserod Maleate(T014500) which is a gastroproeinetic used in the treatment of irritable bowel syndrome. A selective serotonin 5HT4-receptor partial agonist.
Molecular Weight:	367.31
Molecular Formula:	C16H17NO9
Canonical SMILES:	COC1=CC2=C(C=C1)NC=C2C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI:	InChI=1S/C16H17NO9/c1-24-6-2-3-9-7(4-6)8(5-17-9)15(23)26-16-12(20)10(18)11(19)13(25-16)14(21)22/h2-5,10-13,16-20H,1H3,(H,21,22)/t10-,11-,12+,13-,16-/m0/s1
InChI Key:	BNGXEFQTQPJRBK-DJUFWWRVSA-N
References:	Appel, S., et al. Clin. Pharmacol. Ther., 62, 546 (1997),.

Complexity:	544
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	367.09033112
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	367.09033112
Rotatable Bond Count:	5
Topological Polar Surface Area:	159Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0