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Trandolapril acyl-β-D-glucuronide

CAT: 0926-KAC61750-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-KAC61750-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1260617-50-2
Smiles
CCOC (=O) C (CCC1=CC=CC=C1) NC (C) C (=O) N2C3CCCCC3CC2C (=O) OC4C (C (C (C (O4) C (=O) O) O) O) O
Molecular Formula
C30H42N2O11
Molecular Weight
606.7 g/mol
Controlled
No

Chemical Information

Trandolapril Acyl-|A-D-glucuronide, 85%
CAS Number1260617-50-2
PubChem CID71752644
IUPAC Name(2S,3S,4S,5R,6S)-6-[(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H42N2O11
Molecular Weight606.7
XLogP0.4
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity989
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C30H42N2O11/c1-3-41-28(39)19(14-13-17-9-5-4-6-10-17)31-16(2)26(36)32-20-12-8-7-11-18(20)15-21(32)29(40)43-30-24(35)22(33)23(34)25(42-30)27(37)38/h4-6,9-10,16,18-25,30-31,33-35H,3,7-8,11-15H2,1-2H3,(H,37,38)/t16-,18+,19-,20-,21-,22-,23-,24+,25-,30-/m0/s1
InChIKey
XIVXFEAPQLOONX-UCXQGGPXSA-N
Chemical Structure
2D Structure
2D structure of Trandolapril Acyl-|A-D-glucuronide, 85%
CAS: 1260617-50-2
CID: 71752644
Formula: C30H42N2O11
MW: 606.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.7
XLogP30.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass606.27886016
Monoisotopic Mass606.27886016
Topological Polar Surface Area192 Ų
Heavy Atom Count43
Formal Charge0
Complexity989
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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