Related Searches: Tacrolimus

Tacrolimus(CAS No. 104987-11-3)

Tacrolimus C44H69NO12 (cas 104987-11-3) Molecular Structure

104987-11-3 Structure

Identification and Related Records

【Name】
Tacrolimus
【CAS Registry number】
104987-11-3
【Synonyms】
4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-heptadecahydro-5,19-dihydroxy-3-
FK-506
FK506
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine- 1,7,20,21(4H,23H)-tetrone,5,6,8,11,- 12,13,14,15,16,17,18,19,24,25,26,26ahexadecahydro- 5,19-dihydroxy-3-[(1E)-2- [(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]- 1-methylethenyl]-14,16-dimethoxy-4,10,12,18- tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,- 9E,12S,14S,15R,16S,18R,19R,26aS)-
FR 900506
Prograf
dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-
FK 506
Fujimycin
FR-900506
[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-
Tacrolimus (FK506)
Tacrolimus(FK-506)
Tacrolimus(FK506)
Tacrolimus, FK-506
Taccrolimus
Tacrolimus [GMP]
15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone,
Prograde metamorphismPrograf
【Molecular Formula】
C44H69NO12 (Products with the same molecular formula)
【Molecular Weight】
804.01816
【Inchi】
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
【InChIKey】
QJJXYPPXXYFBGM-LFZNUXCKSA-N
【Canonical SMILES】
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
【Isomers 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)OC)OC
【MOL File】
104987-11-3.mol

Chemical and Physical Properties

【Appearance】
White or off-white crystalline powder
【Density】
1.19 g/cm3
【Melting Point】
113-115°C
【Boiling Point】
871.7 °C at 760 mmHg
【Vapour】
1.73E-35mmHg at 25°C
【Refractive Index】
1.549
【Flash Point】
481 °C
【Water】
DMSO: >3 mg/mL
【Solubilities】
DMSO: >3 mg/mL
【Color/Form】
white
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:804.01816 [g/mol]
Molecular Formula:C44H69NO12
XLogP3:2.7
H-Bond Donor:3
H-Bond Acceptor:12
Rotatable Bond Count:7
Tautomer Count:5
Exact Mass:803.481977
MonoIsotopic Mass:803.481977
Topological Polar Surface Area:178
Heavy Atom Count:57
Formal Charge:0
Complexity:1480
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

Safety and Handling

【Hazard Codes】
Xi: Irritant;T: Toxic;
【Risk Statements】
R25;R36/37/38
【Safety Statements 】
S45;S36;S26
【Safety】

Tacrolimus also has side effects,like in administration,side effects include blurred vision, liver and kidney problems .Tacrolimus can couse cancer risks.
Hazard Codes:?ToxicT,IrritantXi
Risk Statements: 25-36/37/38?
R25: Toxic if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 45-36-26?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

【Transport】
UN 2811 6
【Specification】

?Tacrolimus , its cas register number is 104987-11-3. It also can be called Prograf ; 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, (3S-
(3R((1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))- ; and Tacrolimus anhydrous .

Use and Manufacturing

【Usage】

An immunosuppressant that blocks T cell proliferation in vitro by inhibiting the generation of several lymphokines, especially IL-2. Shown to inhibit the activity of FK-506 binding protein, thereby reversing its effects on sarcoplasmic reticulum Ca

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.

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