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Darexaban glucuronide

CAT: 0013-GTR19197807-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197807-02Size:50 mg
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Description
Following oral administration of the direct Factor Xa inhibitor darexaban (YM150) in humans, darexaban glucuronide is identified as the principal circulating metabolite in plasma. This compound is utilized in pharmacological research to study anticoagulant mechanisms and pharmacokinetics in both in vitro and in vivo experimental models.
CAS Number
432029-12-4
Field of Research
Metabolism Research
Smiles
N (C (=O) C1=CC=C (C=C1) N2CCCN (C) CC2) C3=C (O[C@@H]4O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]4O) C=CC=C3NC (=O) C5=CC=C (OC) C=C5
Molecular Formula
C33H38N4O10
Molecular Weight
650.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Darexaban glucuronide
CAS Number432029-12-4
PubChem CID10168444
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(4-methoxybenzoyl)amino]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC33H38N4O10
Molecular Weight650.7
XLogP-0.3
Topological Polar Surface Area190
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity1050
SMILES
CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C33H38N4O10/c1-36-15-4-16-37(18-17-36)21-11-7-19(8-12-21)31(42)35-25-23(34-30(41)20-9-13-22(45-2)14-10-20)5-3-6-24(25)46-33-28(40)26(38)27(39)29(47-33)32(43)44/h3,5-14,26-29,33,38-40H,4,15-18H2,1-2H3,(H,34,41)(H,35,42)(H,43,44)/t26-,27-,28+,29-,33+/m0/s1
InChIKey
IOUMBCGOXOKZAE-CLIYFGAVSA-N
Chemical Structure
2D Structure
2D structure of Darexaban glucuronide
CAS: 432029-12-4
CID: 10168444
Formula: C33H38N4O10
MW: 650.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.7
XLogP3-0.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass650.25879342
Monoisotopic Mass650.25879342
Topological Polar Surface Area190 Ų
Heavy Atom Count47
Formal Charge0
Complexity1050
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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