Ecopipam O-β-D-glucuronide

CAT: 0862-GC6273-10mgSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0862-GC6273-10mgSize:10 mg

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CAS Number

141456-09-9

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Chemical Information

Ecopipam O-beta-D-glucuronide

CAS Number	141456-09-9
PubChem CID	171370151
IUPAC Name	(2S,3S,4S,5R,6S)-6-[(11-chloro-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepin-12-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C25H28ClNO7
Molecular Weight	489.9
XLogP	0.6
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	34
Formal Charge	0
Complexity	742

SMILES

CN1CCC2=CC(=C(C=C2C3C1CCC4=CC=CC=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C25H28ClNO7/c1-27-9-8-13-10-16(26)18(33-25-22(30)20(28)21(29)23(34-25)24(31)32)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)27/h2-5,10-11,17,19-23,25,28-30H,6-9H2,1H3,(H,31,32)/t17?,19?,20-,21-,22+,23-,25+/m0/s1

InChIKey

SFLVDSOZENBDFN-RZEXHGEZSA-N

Chemical Structure

2D Structure

CAS: 141456-09-9

CID: 171370151

Formula: C25H28ClNO7

MW: 489.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	489.9
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	489.1554299
Monoisotopic Mass	489.1554299
Topological Polar Surface Area	120 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	742
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Ecopipam O-β-D-glucuronide

Chemical Information

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