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Atorvastatin Acyl-b-D-glucuronide

CAT: 0572-TRC-A791760-0.25MGSize: 0.25 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-A791760-0.25MGSize:0.25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
463962-58-5
Hazard Statement
May be harmful in contact with skin.
Smiles
CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O
Molecular Formula
C39 H43 F N2 O11
Molecular Weight
734.76
InChI
InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(44)20-28(45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43-44,46-48H,17-20H2,1-2H3,(H,41,49)(H,50,51)/t26-,27-,33+,34+,35-,36+,39-/m1/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Atorvastatin Acyl-beta-D-glucuronide
CAS Number463962-58-5
PubChem CID46780492
IUPAC Name(3R,6R)-6-[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC39H43FN2O11
Molecular Weight734.8
XLogP3.4
Topological Polar Surface Area208
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count53
Formal Charge0
Complexity1190
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O[C@@H]2C(C([C@H](C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(44)20-28(45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43-44,46-48H,17-20H2,1-2H3,(H,41,49)(H,50,51)/t26-,27-,33?,34-,35?,36?,39+/m1/s1
InChIKey
ZUTLXLYYUSGCQH-MEGOBGROSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Acyl-beta-D-glucuronide
CAS: 463962-58-5
CID: 46780492
Formula: C39H43FN2O11
MW: 734.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.8
XLogP33.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass734.28508835
Monoisotopic Mass734.28508835
Topological Polar Surface Area208 Ų
Heavy Atom Count53
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
292521-01Atorvastatin acyl-b-D-glucuronide
002939Atorvastatin Acyl-β-D-glucuronide
002933Atorvastatin Acetonide Acyl-β-D-glucuronide
MBS6072623-01Atorvastatin Acyl-beta-D-glucuronide
sc-2138162-Hydroxy Atorvastatin Acyl-β-D-glucuronide
MBS6103866-01Atorvastatin Acetonide Acyl-beta-D-glucuronide
0134864-Hydroxy Atorvastatin Acyl-β-D-glucuronide
MBS6014947-012-Hydroxy Atorvastatin Acyl-beta-D-glucuronide
MBS6040861-014-Hydroxy Atorvastatin Acyl-beta-D-glucuronide
sc-210843Atorvastatin Acyl-β-D-glucuronide 70%, contains up to 30% lactone

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