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Ecopipam O-β-D-glucuronide

CAT: 0862-GC6273-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GC6273-5mgSize:5 mg
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CAS Number
141456-09-9
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Chemical Information

Ecopipam O-beta-D-glucuronide
CAS Number141456-09-9
PubChem CID171370151
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 FormulaC25H28ClNO7
Molecular Weight489.9
XLogP0.6
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity742
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
2D structure of Ecopipam O-beta-D-glucuronide
CAS: 141456-09-9
CID: 171370151
Formula: C25H28ClNO7
MW: 489.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.9
XLogP30.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass489.1554299
Monoisotopic Mass489.1554299
Topological Polar Surface Area120 Ų
Heavy Atom Count34
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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