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Rosuvastatin Allyl Ester

CAT: 0572-TRC-R700505-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R700505-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1352945-05-1
Synonyms
(3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Allyl Ester;
Hazard Statement
No Data Available
Smiles
CC(C)c1nc(nc(c1\C=C\[C@@H](O)C[C@@H](O)CC(=O)OCC=C)c2ccc(F)cc2)N(C)S(=O)(=O)C
Molecular Formula
C25H32FN3O6S
Molecular Weight
521.6
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Rosuvastatin Allyl Ester
CAS Number1352945-05-1
PubChem CID71752111
IUPAC Nameprop-2-enyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
Molecular FormulaC25H32FN3O6S
Molecular Weight521.6
XLogP2.6
Topological Polar Surface Area138
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count36
Formal Charge0
Complexity841
SMILES
CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C25H32FN3O6S/c1-6-13-35-22(32)15-20(31)14-19(30)11-12-21-23(16(2)3)27-25(29(4)36(5,33)34)28-24(21)17-7-9-18(26)10-8-17/h6-12,16,19-20,30-31H,1,13-15H2,2-5H3/b12-11+/t19-,20-/m1/s1
InChIKey
VVWIFBRZEQPZRM-XICOBVEKSA-N
Chemical Structure
2D Structure
2D structure of Rosuvastatin Allyl Ester
CAS: 1352945-05-1
CID: 71752111
Formula: C25H32FN3O6S
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass521.19958508
Monoisotopic Mass521.19958508
Topological Polar Surface Area138 Ų
Heavy Atom Count36
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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