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13-O-Desmethyl tacrolimus

CAT: 1459-CS-O-39562Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-O-39562Size:1 Each
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Description
13-O-Desmethyl tacrolimus is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Tacrolimus. The product is supplied by Clearsynth under CAT No. CS-O-39562. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
139958-51-3
Synonyms
13-O-Desmethyl tacrolimus
Molecular Formula
C 43 H 67 NO 12
Molecular Weight
789.99
Additionnal Information
13-O-Desmethyl tacrolimus is supplied with detailed characterization data compliant with regulatory guideline. 13-O-Desmethyl tacrolimus can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Tacrolimus.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

13-O-Desmethyl Tacrolimus
CAS Number139958-51-3
PubChem CID154699847
IUPAC Name(1R,9S,12S,13R,14S,17R,18E,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular FormulaC43H67NO12
Molecular Weight790.0
XLogP2.2
Topological Polar Surface Area189
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count56
Formal Charge0
Complexity1460
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)O)OC
InChI
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1
InChIKey
OGJRKILIPRVJFS-MNAQQUBESA-N
Chemical Structure
2D Structure
2D structure of 13-O-Desmethyl Tacrolimus
CAS: 139958-51-3
CID: 154699847
Formula: C43H67NO12
MW: 790.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight790.0
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass789.46632657
Monoisotopic Mass789.46632657
Topological Polar Surface Area189 Ų
Heavy Atom Count56
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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