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Repaglinide Acyl-Beta-D-glucuronide

CAT: 0572-TRC-R144510-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R144510-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1309112-13-7
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O
Molecular Formula
C33 H44 N2 O10
Molecular Weight
628.71
InChI
InChI=1S/C33H44N2O10/c1-4-43-25-17-20(12-13-22(25)32(42)45-33-29(39)27(37)28(38)30(44-33)31(40)41)18-26(36)34-23(16-19(2)3)21-10-6-7-11-24(21)35-14-8-5-9-15-35/h6-7,10-13,17,19,23,27-30,33,37-39H,4-5,8-9,14-16,18H2,1-3H3,(H,34,36)(H,40,41)/t23-,27-,28-,29+,30-,33?/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R)-6-[2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Repaglinide acyl-beta-D-glucuronide
CAS Number1309112-13-7
PubChem CID71751995
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC33H44N2O10
Molecular Weight628.7
XLogP3.6
Topological Polar Surface Area175
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity975
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C33H44N2O10/c1-4-43-25-17-20(12-13-22(25)32(42)45-33-29(39)27(37)28(38)30(44-33)31(40)41)18-26(36)34-23(16-19(2)3)21-10-6-7-11-24(21)35-14-8-5-9-15-35/h6-7,10-13,17,19,23,27-30,33,37-39H,4-5,8-9,14-16,18H2,1-3H3,(H,34,36)(H,40,41)/t23-,27-,28-,29+,30-,33-/m0/s1
InChIKey
HVHBBHOYIACRHO-GKKNLZSLSA-N
Chemical Structure
2D Structure
2D structure of Repaglinide acyl-beta-D-glucuronide
CAS: 1309112-13-7
CID: 71751995
Formula: C33H44N2O10
MW: 628.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight628.7
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass628.29959560
Monoisotopic Mass628.29959560
Topological Polar Surface Area175 Ų
Heavy Atom Count45
Formal Charge0
Complexity975
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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