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Simvastatin dimer impurity

CAT: 0926-IS27834-01Size: 0.25 mgDry Ice: NoHazardous: No
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CAT#:0926-IS27834-01Size:0.25 mg
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CAS Number
476305-24-5
Synonyms
Simvastatin EP impurity D
MDL Number
MFCD28989011
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@@H] (C[C@@H] (CC[C@H]4[C@H] (C=CC5=C[C@@H] (C[C@@H] ([C@H]45) OC (=O) C (C) (C) CC) C) C) O) O) C
Molecular Formula
C50H76O10
Molecular Weight
837.13 g/mol
Shipping Conditions
Dry Ice
Controlled
No

Chemical Information

Simvastatin dimer
CAS Number476305-24-5
PubChem CID46782920
IUPAC Name[(2R,4R)-2-[2-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-6-oxooxan-4-yl] (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-dihydroxyheptanoate
Molecular FormulaC50H76O10
Molecular Weight837.1
XLogP9.3
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count20
Heavy Atom Count60
Formal Charge0
Complexity1650
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@@H](C[C@@H](CC[C@H]4[C@H](C=CC5=C[C@@H](C[C@@H]([C@H]45)OC(=O)C(C)(C)CC)C)C)O)O)C
InChI
InChI=1S/C50H76O10/c1-11-49(7,8)47(55)59-41-23-29(3)21-33-15-13-31(5)39(45(33)41)19-17-35(51)25-36(52)26-43(53)58-38-27-37(57-44(54)28-38)18-20-40-32(6)14-16-34-22-30(4)24-42(46(34)40)60-48(56)50(9,10)12-2/h13-16,21-22,29-32,35-42,45-46,51-52H,11-12,17-20,23-28H2,1-10H3/t29-,30-,31-,32-,35+,36+,37+,38+,39-,40-,41-,42-,45-,46-/m0/s1
InChIKey
GUEULYYYHDURDF-CWZAOXTASA-N
Chemical Structure
2D Structure
2D structure of Simvastatin dimer
CAS: 476305-24-5
CID: 46782920
Formula: C50H76O10
MW: 837.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight837.1
XLogP39.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count20
Exact Mass836.54384862
Monoisotopic Mass836.54384862
Topological Polar Surface Area146 Ų
Heavy Atom Count60
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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