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2-Hydroxy atorvastatin lactone

CAT: 0931-T38249-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T38249-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
163217-74-1
Target
Others, Drug Metabolite
Related Pathways
Others, Metabolism
Bioactivity
2-Hydroxy atorvastatin lactone, a metabolite of Atorvastatin, is an orally active HMG-CoA reductase inhibitor that efficiently reduces blood lipids [1][2].
Smiles
C(NC1=C(O)C=CC=C1)(=O)C=2C(=C(N(CC[C@@H]3C[C@@H](O)CC(=O)O3)C2C(C)C)C4=CC=C(F)C=C4)C5=CC=CC=C5
Molecular Formula
C33H33FN2O5
Molecular Weight
556.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

o-Hydroxyatorvastatin lactone

O-Hydroxyatorvastatin lactone is a member of pyrroles.

CAS Number163217-74-1
PubChem CID10650434
IUPAC Name5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
Molecular FormulaC33H33FN2O5
Molecular Weight556.6
XLogP5.4
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity874
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O
InChI
InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1
InChIKey
MNECBMZJZFGTIK-JWQCQUIFSA-N
Chemical Structure
2D Structure
2D structure of o-Hydroxyatorvastatin lactone
CAS: 163217-74-1
CID: 10650434
Formula: C33H33FN2O5
MW: 556.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.6
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass556.23735032
Monoisotopic Mass556.23735032
Topological Polar Surface Area101 Ų
Heavy Atom Count41
Formal Charge0
Complexity874
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
CS-O-144062-Hydroxy Atorvastatin Lactone
RM-A202230-01Atorvastatin 2-Hydroxy Lactone
TRC-H828957-1MG2-Hydroxy Atorvastatin Lactone-d5
FH23909-014-Hydroxy atorvastatin lactone
RM-A202232-01Atorvastatin 4-Hydroxy Lactone
MBS6018749-01p-Hydroxy Atorvastatin Lactone
AR-A02779-01Ortho-Hydroxy Atorvastatin Lactone
MBS6019991-01o-Hydroxy Atorvastatin Lactone
AR-A02778-01Para-Hydroxy Atorvastatin Lactone

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