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Atorvastatin lactam allyl ester

CAT: 0926-WZB81255-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-WZB81255-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246812-55-4
Smiles
CC (C) C1 (C (=C (N (C1=O) CCC (CC (CC (=O) OCC=C) O) O) C2=CC=C (C=C2) F) C3=CC=CC=C3) C (=O) NC4=CC=CC=C4
Molecular Formula
C36H39FN2O6
Molecular Weight
614.7 g/mol
Controlled
No

Chemical Information

Atorvastatin Lactam Allyl Ester
CAS Number1246812-55-4
PubChem CID71313519
IUPAC Nameprop-2-enyl (3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC36H39FN2O6
Molecular Weight614.7
XLogP4.9
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count45
Formal Charge0
Complexity1060
SMILES
CC(C)C1(C(=C(N(C1=O)CC[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/C36H39FN2O6/c1-4-21-45-31(42)23-30(41)22-29(40)19-20-39-33(26-15-17-27(37)18-16-26)32(25-11-7-5-8-12-25)36(24(2)3,35(39)44)34(43)38-28-13-9-6-10-14-28/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-,36?/m1/s1
InChIKey
ZCVWJLGMYPURHV-QTHLJSQGSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Lactam Allyl Ester
CAS: 1246812-55-4
CID: 71313519
Formula: C36H39FN2O6
MW: 614.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass614.27921513
Monoisotopic Mass614.27921513
Topological Polar Surface Area116 Ų
Heavy Atom Count45
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6050334-01Atorvastatin Lactam Allyl Ester
162698Atorvastatin Lactam Methyl Ester
259720-01Atorvastatin allyl ester
TRC-A791880-1MGAtorvastatin Lactam Phenanthrene Methyl Ester(Mixture of Diastereomers)
162699Atorvastatin Lactam Phenanthrene Methyl Ester (Mixture of Diastereomers)
002951Allyl Ester of Atorvastatin Cyclic (Fluorophenyl) Impurity
TRC-A791835-1MGAllyl Ester of Atorvastatin Cyclic (Isopropyl) Impurity
162697Atorvastatin Lactam Lactone
TRC-A791775-5MGAtorvastatin Lactam Sodium Salt Impurity
AR-A02808-01Atorvastatin Lactam Phenanthrene Calcium Salt

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