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Simvastatin, 1-Pyreneacetyl Ester

CAT: 0024-sc-212928Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-212928Size:2.5 mg
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CAS Number
193682-18-7

Chemical Information

Simvastatin, 1-Pyreneacetyl Ester
CAS Number193682-18-7
PubChem CID46782921
IUPAC Name(2-oxo-2-pyren-1-ylethyl) (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 FormulaC43H50O7
Molecular Weight678.9
XLogP8.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count50
Formal Charge0
Complexity1280
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](C[C@H](CC(=O)OCC(=O)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)O)C
InChI
InChI=1S/C43H50O7/c1-6-43(4,5)42(48)50-37-21-25(2)20-30-11-10-26(3)33(40(30)37)19-16-31(44)22-32(45)23-38(47)49-24-36(46)34-17-14-29-13-12-27-8-7-9-28-15-18-35(34)41(29)39(27)28/h7-15,17-18,20,25-26,31-33,37,40,44-45H,6,16,19,21-24H2,1-5H3/t25-,26-,31+,32+,33-,37-,40-/m0/s1
InChIKey
WAGCOTZTJMQDOW-TXXDJFRHSA-N
Chemical Structure
2D Structure
2D structure of Simvastatin, 1-Pyreneacetyl Ester
CAS: 193682-18-7
CID: 46782921
Formula: C43H50O7
MW: 678.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.9
XLogP38.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass678.35565393
Monoisotopic Mass678.35565393
Topological Polar Surface Area110 Ų
Heavy Atom Count50
Formal Charge0
Complexity1280
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
289150-01Simvastatin, 1-pyreneacetyl ester
AR-S01537-01Simvastatin Ethyl Ester
TRC-S485035-50MGSimvastatin Hydroxy Acid Ethyl Ester
MBS6062649-01Simvastatin Hydroxy Acid Methyl Ester
466128-01Simvastatin Carboxylic Acid Allyl Ester
RM-S132240-01Simvastatin Hydroxy Acid Methyl Ester; Tenivastatin Methyl Ester
020951Simvastatin Hydroxy Acid Methyl Ester (Tenivastatin)
RM-S132201-01Simvastatin Impurity 1
TRC-S485003-50MGSimvastatin Allyl Ester Acyl-beta-D-glucuronide
466127Simvastatin Carboxylic Acid 2,2-Dimethyl-3-hydroxy Ester

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