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6-Oxo Simvastatin

CAT: 0024-sc-477741Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-477741Size:5 mg
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CAS Number
130468-11-0

Chemical Information

L 669262

structure given in first source

CAS Number130468-11-0
PubChem CID131221
IUPAC Name[(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
Molecular FormulaC25H36O6
Molecular Weight432.5
XLogP3.3
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity792
SMILES
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC(=O)[C@H]([C@H]([C@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)C
InChI
InChI=1S/C25H36O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-19,21,23,26H,6-8,10,12-13H2,1-5H3/t15-,17+,18+,19+,21-,23+/m0/s1
InChIKey
NPDFVGFXQSJBAA-CKLJVHAJSA-N
Chemical Structure
2D Structure
2D structure of L 669262
CAS: 130468-11-0
CID: 131221
Formula: C25H36O6
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass432.25118886
Monoisotopic Mass432.25118886
Topological Polar Surface Area89.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity792
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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