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Tapentadol O-β-D-glucuronide

CAT: 0862-GC1337-2mgSize: 2 mgDry Ice: NoHazardous: No
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CAT#:0862-GC1337-2mgSize:2 mg
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CAS Number
1300037-86-8
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Chemical Information

N-Acetyl-9-aminominocycline, (4R)-

Tapentadol-beta-d-glucuronide is a glycoside.

CAS Number1300037-86-8
PubChem CID71752323
IUPAC Name(2S,3S,4S,5R,6S)-6-[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC20H31NO7
Molecular Weight397.5
XLogP-0.3
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity503
SMILES
CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CN(C)C
InChI
InChI=1S/C20H31NO7/c1-5-14(11(2)10-21(3)4)12-7-6-8-13(9-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h6-9,11,14-18,20,22-24H,5,10H2,1-4H3,(H,25,26)/t11-,14+,15-,16-,17+,18-,20+/m0/s1
InChIKey
CTYJDHSTNLOUMT-PJOQTPGLSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl-9-aminominocycline, (4R)-
CAS: 1300037-86-8
CID: 71752323
Formula: C20H31NO7
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP3-0.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass397.21005233
Monoisotopic Mass397.21005233
Topological Polar Surface Area120 Ų
Heavy Atom Count28
Formal Charge0
Complexity503
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-30514Tapentadol-O-beta-D-Glucuronide
TRC-T007210-5MGTapentadol O-Beta-D-Glucuronide
021266Tapentadol O-β-D-Glucuronide discontinued
TRC-T007210-50MGTapentadol O-b-D-Glucuronide
TRC-T007212-75MGTapentadol-d5 O-beta-D-Glucuronide
008708N-Desmethyl Tapentadol O-β-D-Glucuronide discontinued
TRC-D294005-100MGN-Desmethyl Tapentadol O-beta-D-Glucuronide
CS-T-52281N-Desmethyl Tapentadol-β-D-Glucuronide
ACC03786-01Tapentadol-2-D-glucuronide solution
TRC-KIT0155-1X1MLTapentadol O-Beta-D-Glucuronide (1.0mg/ml in Methanol)

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