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Simvastatin Acyl-β-D-glucuronide

CAT: 0024-sc-212926Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-212926Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
463962-56-3

Chemical Information

Simvastatin Acyl-beta-D-glucuronide
CAS Number463962-56-3
PubChem CID46782919
IUPAC Name(3R,6R)-6-[(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC31H48O12
Molecular Weight612.7
XLogP2.3
Topological Polar Surface Area200
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity1050
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O[C@@H]3C(C([C@H](C(O3)C(=O)O)O)O)O)O)O)C
InChI
InChI=1S/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25+,26?,27?,29-/m0/s1
InChIKey
PBLYTKVVBICSHZ-AWTWTUOQSA-N
Chemical Structure
2D Structure
2D structure of Simvastatin Acyl-beta-D-glucuronide
CAS: 463962-56-3
CID: 46782919
Formula: C31H48O12
MW: 612.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.7
XLogP32.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass612.31457696
Monoisotopic Mass612.31457696
Topological Polar Surface Area200 Ų
Heavy Atom Count43
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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