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Pitavastatin 3-Oxo Ethyl Ester

CAT: 1596-AR-P02178-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02178-01Size:10 Units
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CAS Number
148901-69-3
Synonyms
(E) -ethyl 7- (2-cyclopropyl-4- (4-fluorophenyl) quinolin-3-yl) -5-hydroxy-3-oxohept-6-enoate
Molecular Formula
C27H26FNO4
Molecular Weight
447.51
API Name
Pitavastatin

Chemical Information

(E)-Ethyl 7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-5-hydroxy-3-oxohept-6-enoate
CAS Number148901-69-3
PubChem CID12109353
IUPAC Nameethyl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
Molecular FormulaC27H26FNO4
Molecular Weight447.5
XLogP4.3
Topological Polar Surface Area76.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity700
SMILES
CCOC(=O)CC(=O)CC(/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O
InChI
InChI=1S/C27H26FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20,30H,2,7-8,15-16H2,1H3/b14-13+
InChIKey
DPBQVLWVWXLRGW-BUHFOSPRSA-N
Chemical Structure
2D Structure
2D structure of (E)-Ethyl 7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-5-hydroxy-3-oxohept-6-enoate
CAS: 148901-69-3
CID: 12109353
Formula: C27H26FNO4
MW: 447.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.5
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass447.18458647
Monoisotopic Mass447.18458647
Topological Polar Surface Area76.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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