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Perindoprilat Acyl-Beta-D-glucuronide

CAT: 0572-TRC-P287560-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P287560-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120381-56-8
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CCC[C@@H](C(O)=O)N[C@@H](C)C(N1[C@H](C(O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)=O)C[C@@]3([H])[C@]1([H])CCCC3)=O
Molecular Formula
C23H36N2O11
Molecular Weight
516.54
InChI
InChI=1S/C23H36N2O11/c1-3-6-12(20(30)31)24-10(2)19(29)25-13-8-5-4-7-11(13)9-14(25)22(34)36-23-17(28)15(26)16(27)18(35-23)21(32)33/h10-18,23-24,26-28H,3-9H2,1-2H3,(H,30,31)(H,32,33)/t10-,11-,12-,13-,14-,15-,16-,17+,18-,23-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-(((2S,3aS,7aS)-1-(((S)-1-carboxybutyl)-L-alanyl)octahydro-1H-indole-2-carbonyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Perindoprilat glucuronide

Perindoprilat glucuronide is a depsipeptide.

CAS Number120381-56-8
PubChem CID179962
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-[2-(1-carboxypropylamino)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
Molecular FormulaC23H36N2O11
Molecular Weight516.5
XLogP-1.9
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity869
SMILES
CCC(C(=O)O)NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)C(=O)O
InChI
InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1
InChIKey
DCYRDAKXQLERQS-FQCHSDBKSA-N
Chemical Structure
2D Structure
2D structure of Perindoprilat glucuronide
CAS: 120381-56-8
CID: 179962
Formula: C23H36N2O11
MW: 516.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.5
XLogP3-1.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass516.23190997
Monoisotopic Mass516.23190997
Topological Polar Surface Area203 Ų
Heavy Atom Count36
Formal Charge0
Complexity869
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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