13-O-Desmethyl tacrolimus

CAT: 0013-GTR19273889-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19273889-01Size:50 mg

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Description

13-O-Desmethyl tacrolimus (13-DMT; 13-O-Demethyl FK 506) is the primary metabolite of Tacrolimus. It exhibits weaker immunosuppressive activity compared to Tacrolimus. This compound is primarily utilized in monitoring studies of Tacrolimus through the analysis of the 13-DMT/Tacrolimus ratio.

CAS Number

139958-51-3

Smiles

O (C) [C@@H]1[C@]2 (O[C@@] (O) (C (=O) C (=O) N3[C@] (C (=O) O[C@H] (\C (=C\[C@H]4C[C@@H] (OC) [C@H] (O) CC4) \C) [C@H] (C) [C@@H] (O) CC (=O) [C@H] (CC=C) /C=C (\C) /C[C@H] (C) C1) (CCCC3) [H]) [C@H] (C) C[C@@H]2O) [H]

Molecular Formula

C43H67NO12

Molecular Weight

790

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

13-O-Desmethyl Tacrolimus

CAS Number	139958-51-3
PubChem CID	154699847
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 Formula	C43H67NO12
Molecular Weight	790.0
XLogP	2.2
Topological Polar Surface Area	189
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	56
Formal Charge	0
Complexity	1460

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

CAS: 139958-51-3

CID: 154699847

Formula: C43H67NO12

MW: 790.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	790.0
XLogP3	2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	789.46632657
Monoisotopic Mass	789.46632657
Topological Polar Surface Area	189 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

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AR-T01026-01	13-O-Desmethyl Tacrolimus
CS-O-47411	13-O-Desmethyl Tacrolimus-13CD4
AR-T01023-01	Desmethyl Tacrolimus
RM-T031242-01	Tacrolimus Impurity 13
RM-R161307-01	27-O-Desmethyl Rapamycin (27-O-Desmethyl Sirolimus)
TRC-D292195-5MG	O-Desmethyl Pyrilamine
TRC-B677610-50MG	O-Desmethyl Brinzolamide
HY-W037282-01	O-Desmethyl quinidine
CS-T-16135	O-Desmethyl Adapalene
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13-O-Desmethyl tacrolimus

Chemical Information

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