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4'-Acetyl Simvastatin

CAT: 0024-sc-214291Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-214291Size:100 mg
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CAS Number
145576-25-6

Chemical Information

Acetyl simvastatin
CAS Number145576-25-6
PubChem CID11812557
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Molecular FormulaC27H40O6
Molecular Weight460.6
XLogP5.3
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity809
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]3C[C@H](CC(=O)O3)OC(=O)C)C
InChI
InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
InChIKey
OHVWRJDVJRNCPE-BIKFJBPRSA-N
Chemical Structure
2D Structure
2D structure of Acetyl simvastatin
CAS: 145576-25-6
CID: 11812557
Formula: C27H40O6
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass460.28248899
Monoisotopic Mass460.28248899
Topological Polar Surface Area78.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity809
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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Alternative Products

CatalogName
IA17040-014'-Acetyl simvastatin
AR-S01554-01Simvastatin Impurity 4
TRC-S485045-25MGSimvastatin 4’-Methyl Ether
IS27833-01Simvastatin 4'-methyl ether
434223-014α,5-Dihydro Simvastatin-d6
TRC-B691360-5MG4-tert-Butyldimethylsilyl-4a’-hydroxy Simvastatin
263503-014-tert-Butyldimethylsilyl-4a'-hydroxy simvastatin
0027154a’,6’-Anhydro-4-tert-butyldimethylsilyl Simvastatin
259645-014a',6'-Anhydro-4-tert-butyldimethylsilyl simvastatin
267916-016-Carboxy ∆-5’,4’,5,6-simvastatin

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