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Benazeprilat Acyl-beta-D-Glucuronide

CAT: 1596-AR-B06185-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B06185-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1809324-42-2
Synonyms
(2S,3S,4S,5R,6S) -6- (2- ((S) -3- (((S) -1-carboxy-3-phenylpropyl) amino) -2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl) acetoxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C28H32N2O11
Molecular Weight
572.57
API Name
Benazepril

Chemical Information

Benazeprilat Acyl-Beta-D-glucuronide
CAS Number1809324-42-2
PubChem CID163285222
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(3S)-3-[[(1S)-1-carboxy-3-phenylpropyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC28H32N2O11
Molecular Weight572.6
XLogP-1
Topological Polar Surface Area203
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity942
SMILES
C1CC2=CC=CC=C2N(C(=O)[C@H]1N[C@@H](CCC3=CC=CC=C3)C(=O)O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C28H32N2O11/c31-20(40-28-23(34)21(32)22(33)24(41-28)27(38)39)14-30-19-9-5-4-8-16(19)11-13-17(25(30)35)29-18(26(36)37)12-10-15-6-2-1-3-7-15/h1-9,17-18,21-24,28-29,32-34H,10-14H2,(H,36,37)(H,38,39)/t17-,18-,21-,22-,23+,24-,28+/m0/s1
InChIKey
OJAPCMFSNNRWFW-PGOUHZBBSA-N
Chemical Structure
2D Structure
2D structure of Benazeprilat Acyl-Beta-D-glucuronide
CAS: 1809324-42-2
CID: 163285222
Formula: C28H32N2O11
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP3-1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass572.20060984
Monoisotopic Mass572.20060984
Topological Polar Surface Area203 Ų
Heavy Atom Count41
Formal Charge0
Complexity942
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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