(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatr icyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone

Basic Information

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CAS Number

104987-11-3

Molecular Formula

C44H69NO12

Molecular Weight

804.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

125-133°C

Density

1.1900

Water Solubility

Freely soluble in DMSO or ethanol. Poorly soluble in water.Soluble in dimethyl sulfoxide, ethanol, water, acetone, chloroform, ethyl acetate, ether, methanol and dimethyl formamide.

Flash Point

2℃

Solubility

DMSO: >3 mg/mL

Vapor Pressure

8.37X10-32 mm Hg at 25 °C (est)

Specific Rotation

-84.4° (c=1, CHCl3)

SMILES

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CO[C@@H]1C[C@@H](CC[C@H]1O)C=C(C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC

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

LogP

4.639000000000005

Topological Polar Surface Area

178.35999999999996 Å²

Hydrogen Bond Donor/Acceptor

3 / 13

Complexity

1480

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

Tacrolimus
(2-propenyl)-,(3s-(3r*(e(1s*,3s*,4s*)),4s*,5r*,8s*,9e,12r*,14r*,15s*,16r*,18s*
16-dimethoxy-4,10,12,18-tetramethyl-8-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1
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-dim
6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-5
fr900506
prograf
tsukubaenolide
FK-506
C44H69NO12
FK 506
FK-506 (Tacrolimus)
FK506(Tacrolimus)
Tacrolimus (FK-506 , FR-900506, Fujimycin,Prograf®,Protopic®,Advagraf®)
Tacrolimus solution
Tarcolimus
&nbsp
Fujimycin
Tacrolimus (FK506)
ferric oxide
Tacrolimus Impurity
Protopic
FK506
Tacrolimus anhydrous
Modigraf
Protopy
LCP-Tacro
Anhydrous Tacrolimus
Advagraf
8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
K506

MDL Number

MFCD00869853

FAQ

What is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone (CAS: 104987-11-3)?

This is a complex organic compound with the CAS number 104987-11-3. It contains multiple chiral centers and functional groups, including hydroxyl, methoxy, and carbonyl groups. The compound is classified as a tetrone derivative with a branched structure and is known for its high molecular complexity. It is primarily used in specialized chemical research and pharmaceutical development due to its potential biological activity.

What are the main uses of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone (CAS: 104987-11-3)?

This compound is mainly used in pharmaceutical research for its potential therapeutic applications, particularly in the development of drugs targeting specific biological pathways. It is also used in organic synthesis as a complex building block. Due to its structural complexity, it may find applications in specialty chemicals and materials science. Its use in food or industrial settings is limited due to stability and solubility challenges.

Is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone (CAS: 104987-11-3) safe?

The safety of this compound is not well established, as it is a highly complex molecule primarily used in research settings. Precautions include handling in a well-ventilated area and using appropriate personal protective equipment (PPE). Due to its structural complexity, it may exhibit unknown toxicity profiles, and safety standards are still under investigation. Always follow laboratory safety protocols when working with this compound.

How should (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone (CAS: 104987-11-3) be stored?

This compound should be stored in a cool, dry, and dark place, preferably at temperatures below 25°C. It should be kept in a sealed, inert container to prevent degradation and contamination. Due to its sensitivity to environmental factors, it is recommended to store it in a controlled environment with low humidity and avoid exposure to light. Proper storage is essential to maintain its chemical integrity and stability.