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3-Methylene Simvastatin Impurity

CAT: 0024-sc-473938Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
79902-62-8

Chemical Information

3-Methylene Simvastatin Impurity
CAS Number79902-62-8
PubChem CID12953895
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbut-3-enoate
Molecular FormulaC26H38O5
Molecular Weight430.6
XLogP5.2
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity777
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)(C)C(=C)C
InChI
InChI=1S/C26H38O5/c1-15(2)26(5,6)25(29)31-22-12-16(3)11-18-8-7-17(4)21(24(18)22)10-9-20-13-19(27)14-23(28)30-20/h7-8,11,16-17,19-22,24,27H,1,9-10,12-14H2,2-6H3/t16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKey
DVEHRVPFAWVDCV-RVTXAWHXSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylene Simvastatin Impurity
CAS: 79902-62-8
CID: 12953895
Formula: C26H38O5
MW: 430.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass430.27192431
Monoisotopic Mass430.27192431
Topological Polar Surface Area72.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity777
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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