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Perindopril Acyl-Beta-D-glucuronide

CAT: 0572-TRC-P287510-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P287510-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120398-66-5
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)C(=O)OCC
Molecular Formula
C25 H40 N2 O11
Molecular Weight
544.59
InChI
InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16-,17-,18-,19+,20-,25-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Perindopril Acyl-beta-D-glucuronide

Perindopril Acyl-beta-D-glucuronide is a peptide.

CAS Number120398-66-5
PubChem CID45040207
IUPAC Name6-[(3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H40N2O11
Molecular Weight544.6
XLogP-1.1
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity870
SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1
InChIKey
VEYBPHDESXGJIN-VEYQHAJCSA-N
Chemical Structure
2D Structure
2D structure of Perindopril Acyl-beta-D-glucuronide
CAS: 120398-66-5
CID: 45040207
Formula: C25H40N2O11
MW: 544.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.6
XLogP3-1.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass544.26321010
Monoisotopic Mass544.26321010
Topological Polar Surface Area192 Ų
Heavy Atom Count38
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BICL4187-01Perindopril-acyl-beta-D-glucuronide
MBS5819805Perindopril acyl-beta-D-glucuronide
T78136-01Perindopril acyl-β-D-glucuronide
294429-01Perindopril acyl-a-D-glucuronide
sc-219578Perindopril Acyl-α-D-glucuronide
294430-01Perindopril acyl-b-D-glucuronide
sc-219579Perindopril-d4 Acyl-β-D-glucuronide
AR-P01478-01Perindopril acyl glucuronide
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A1358-80Allyl-perindopril-acyl-D-glucuronate

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