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Atorvastatin lactam methyl ester

CAT: 0926-VWC79002-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-VWC79002-01Size:5 mg
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CAS Number
1795790-02-1
MDL Number
MFCD28143552
Smiles
CC (CC (=O) OC (C) (C) C) N
Molecular Formula
C34H37FN2O6
Molecular Weight
588.70 g/mol
Controlled
No

Chemical Information

Atorvastatin Lactam Methyl Ester
CAS Number1795790-02-1
PubChem CID131667361
IUPAC Namemethyl (3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC34H37FN2O6
Molecular Weight588.7
XLogP4.3
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count43
Formal Charge0
Complexity997
SMILES
CC(C)C1(C(=C(N(C1=O)CC[C@H](C[C@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C34H37FN2O6/c1-22(2)34(32(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)31(24-14-16-25(35)17-15-24)37(33(34)42)19-18-27(38)20-28(39)21-29(40)43-3/h4-17,22,27-28,38-39H,18-21H2,1-3H3,(H,36,41)/t27-,28-,34?/m1/s1
InChIKey
YNGOMPIJVFEMSM-VNPSQQOISA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Lactam Methyl Ester
CAS: 1795790-02-1
CID: 131667361
Formula: C34H37FN2O6
MW: 588.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.7
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass588.26356507
Monoisotopic Mass588.26356507
Topological Polar Surface Area116 Ų
Heavy Atom Count43
Formal Charge0
Complexity997
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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