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(4S) -Hydroxy Simvastatin

CAT: 1596-AR-S01546-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S01546-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149949-05-3
Synonyms
(1S,3R,4S,7S,8S) -4-hydroxy-8- (2- ((2R,4R) -4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl) ethyl) -3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
Molecular Formula
C25H38O6
Molecular Weight
434.58
API Name
Simvastatin

Chemical Information

(1S,3R,4S,7S,8S)-4-Hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CAS Number149949-05-3
PubChem CID21763233
IUPAC Name[(1S,3R,4S,7S,8S)-4-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Molecular FormulaC25H38O6
Molecular Weight434.6
XLogP3.1
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity751
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H]([C@@H](C2=C1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O)C
InChI
InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h7,9,14-18,20,23,26,28H,6,8,10-13H2,1-5H3/t14-,15+,16+,17+,18-,20-,23-/m0/s1
InChIKey
PHYROLUQFDDXMM-LDTLXGEBSA-N
Chemical Structure
2D Structure
2D structure of (1S,3R,4S,7S,8S)-4-Hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
CAS: 149949-05-3
CID: 21763233
Formula: C25H38O6
MW: 434.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass434.26683893
Monoisotopic Mass434.26683893
Topological Polar Surface Area93.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity751
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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