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Rivaroxaban Pseudodimer

CAT: 0926-HQC46324-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-HQC46324-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1632463-24-1
MDL Number
MFCD31735093
Smiles
C1COCC (=O) N1C2=CC=C (C=C2) N3C[C@@H] (OC3=O) CNC (=O) COCCN (C4=CC=C (C=C4) N5C[C@@H] (OC5=O) CNC (=O) C6=CC=C (S6) Cl) C (=O) C7=CC=C (S7) Cl
Molecular Formula
C38H36Cl2N6O10S2
Molecular Weight
871.76 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Rivaroxaban Pseudodimer
CAS Number1632463-24-1
PubChem CID86566632
IUPAC Name5-chloro-N-[[(5S)-3-[4-[(5-chlorothiophene-2-carbonyl)-[2-[2-oxo-2-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methylamino]ethoxy]ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
Molecular FormulaC38H36Cl2N6O10S2
Molecular Weight871.8
XLogP5
Topological Polar Surface Area233
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count58
Formal Charge0
Complexity1510
SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)COCCN(C4=CC=C(C=C4)N5C[C@@H](OC5=O)CNC(=O)C6=CC=C(S6)Cl)C(=O)C7=CC=C(S7)Cl
InChI
InChI=1S/C38H36Cl2N6O10S2/c39-31-11-9-29(57-31)35(49)42-18-28-20-46(38(52)56-28)26-7-3-24(4-8-26)44(36(50)30-10-12-32(40)58-30)14-16-53-21-33(47)41-17-27-19-45(37(51)55-27)25-5-1-23(2-6-25)43-13-15-54-22-34(43)48/h1-12,27-28H,13-22H2,(H,41,47)(H,42,49)/t27-,28-/m0/s1
InChIKey
CYLLZCQTBKRWBP-NSOVKSMOSA-N
Chemical Structure
2D Structure
2D structure of Rivaroxaban Pseudodimer
CAS: 1632463-24-1
CID: 86566632
Formula: C38H36Cl2N6O10S2
MW: 871.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.8
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass870.1311391
Monoisotopic Mass870.1311391
Topological Polar Surface Area233 Ų
Heavy Atom Count58
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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