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Atorvastatin Allyl Ester

CAT: 0024-sc-394144Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-394144Size:100 mg
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CAS Number
915092-85-2

Chemical Information

Atorvastatin Allyl Ester
CAS Number915092-85-2
PubChem CID70651915
IUPAC Nameprop-2-enyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC36H39FN2O5
Molecular Weight598.7
XLogP5.9
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count44
Formal Charge0
Complexity897
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C36H39FN2O5/c1-4-21-44-31(42)23-30(41)22-29(40)19-20-39-34(24(2)3)33(36(43)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-/m1/s1
InChIKey
UCJZSDSELLJXGC-LOYHVIPDSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Allyl Ester
CAS: 915092-85-2
CID: 70651915
Formula: C36H39FN2O5
MW: 598.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.7
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass598.28430051
Monoisotopic Mass598.28430051
Topological Polar Surface Area101 Ų
Heavy Atom Count44
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count2
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
259720-01Atorvastatin allyl ester
WZB81255-01Atorvastatin lactam allyl ester
002951Allyl Ester of Atorvastatin Cyclic (Fluorophenyl) Impurity
RCC29572-01Allyl ester of atorvastatin cyclic (isopropyl) impurity
L0900-03(+) -Lactacystin Allyl Ester (Lactacystin Allyl Ester)
MBS6024910-01(+)-Lactacystin Allyl Ester (Lactacystin Allyl Ester)
T10403-01Atorvastatin ethyl ester
TRC-A791845-25MGAtorvastatin Methyl Ester
RM-A202219-01Atorvastatin Isopropyl Ester

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