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Lapaquistat Acetate

CAT: 0572-TRC-L175500-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L175500-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
189060-13-7
Hazard Statement
No Data Available
Smiles
COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(=O)C)c4ccc(Cl)cc24)c1OC
Molecular Formula
C33 H41 Cl N2 O9
Molecular Weight
645.14
InChI
InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1
Additionnal Information
IUPAC name: 2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Shipping Conditions
Room Temperature

Chemical Information

Lapaquistat Acetate

Tak-475 is an organonitrogen heterocyclic compound and an oxacycle.

CAS Number189060-13-7
PubChem CID9874248
IUPAC Name2-[1-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Molecular FormulaC33H41ClN2O9
Molecular Weight645.1
XLogP3.8
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity1050
SMILES
CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC
InChI
InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1
InChIKey
CMLUGNQVANVZHY-POURPWNDSA-N
Chemical Structure
2D Structure
2D structure of Lapaquistat Acetate
CAS: 189060-13-7
CID: 9874248
Formula: C33H41ClN2O9
MW: 645.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight645.1
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass644.2500586
Monoisotopic Mass644.2500586
Topological Polar Surface Area132 Ų
Heavy Atom Count45
Formal Charge0
Complexity1050
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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