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Tolcapone 3-O-beta-D-glucuronide

CAT: 0127-BICL4230-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BICL4230-01Size:1 mg
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CAS Number
204853-33-8
MDL Number
MFCD09952292
Purity
>95%
Smiles
Cc1ccc(cc1)C(=O)c2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)c(O)c(c2)[N+](=O)[O-]

Chemical Information

beta-D-Glucopyranosiduronic acid, 2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl
CAS Number204853-33-8
PubChem CID29987498
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenoxy]oxane-2-carboxylic acid
Molecular FormulaC20H19NO11
Molecular Weight449.4
XLogP1.7
Topological Polar Surface Area200
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity704
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(22)10-6-11(21(29)30)14(23)12(7-10)31-20-17(26)15(24)16(25)18(32-20)19(27)28/h2-7,15-18,20,23-26H,1H3,(H,27,28)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
QQQCXCUCFPMHBX-HBWRTXEVSA-N
Chemical Structure
2D Structure
2D structure of beta-D-Glucopyranosiduronic acid, 2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl
CAS: 204853-33-8
CID: 29987498
Formula: C20H19NO11
MW: 449.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.4
XLogP31.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass449.09581042
Monoisotopic Mass449.09581042
Topological Polar Surface Area200 Ų
Heavy Atom Count32
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count5
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
GC7310-2mgTolcapone 3-O-β-D-glucuronide
AR-T02521-01Tolcapone 3-beta-D-Glucuronide
sc-213057Tolcapone 3-β-D-Glucuronide
AR-T02523-013-O-Methyl Tolcapone
CS-O-031643-O-Methyl Tolcapone-d4
TMIH-0048-013-O-Methyl Tolcapone-d7
AR-T02526-01O-sulphate Tolcapone
CS-O-474653-O-Methyl Tolcapone D7
AR-T02527-01Hydroxymethyl O-sulphate Tolcapone
TRC-B285642-10MG3-O-Benzyl-4-O-methyl Tolcapone-d4

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