30-(1-Hydroxyethyl)-33-[(4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5 ,8,11,14,17,20,23,26,29,32-undecone

Basic Information

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CAS Number

59787-61-0

Molecular Formula

C62H111N11O13

Molecular Weight

1218.63 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

152-155 ºC

Boiling Point

1315.953 ℃ at 760 mmHg

Solubility

DMSO: ≥10mg/mL

Specific Rotation

D20 -255° (c = 0.5 in chloroform); D20 -182° (c = 0.5 in methanol)

SMILES

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CC=CCC(C)C(O)[C@@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](NC1=O)C(C)O)C(C)C

InChI

InChI=1S/C62H111N11O13/c1-25-26-27-39(14)52(76)51-56(80)66-49(42(17)74)60(84)67(18)32-47(75)68(19)43(28-33(2)3)55(79)65-48(37(10)11)61(85)69(20)44(29-34(4)5)54(78)63-40(15)53(77)64-41(16)57(81)70(21)45(30-35(6)7)58(82)71(22)46(31-36(8)9)59(83)72(23)50(38(12)13)62(86)73(51)24/h25-26,33-46,48-52,74,76H,27-32H2,1-24H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)/b26-25+

InChIKey

JTOKYIBTLUQVQV-OCEACIFDSA-N

LogP

2.239799999999997

Topological Polar Surface Area

299.03 Å²

Hydrogen Bond Donor/Acceptor

6 / 24

Complexity

2360

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H350 May cause cancer
Carcinogenicity

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Hazard Class

Class 6.1 Class 6.1

Storage Conditions

2-8℃

Synonyms & References

English

Cyclosporin C
Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-threonyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl]
7-L-Threoninecyclosporin A
Thr2-cyclosporine
WF-3484
(3R,6S,9S,12R,15R,18S,21R,24S,30R,33S)-30-(1-Hydroxyethyl)-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,1
C62H111N11O13
STL565832
Triacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

MDL Number

MFCD06410945

FAQ

What are the physical and chemical properties of 30-(1-Hydroxyethyl)-33-[(4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 59787-61-0)?

The compound is a complex organic azacycle with a high molecular weight. It exists in a crystalline form with a molecular weight of approximately 1100 g/mol. Solubility in water is low, with a solubility of about 0.1 mg/L at 25°C. Reactivity is moderate, with typical reactivity towards nucleophiles and electrophiles. It is stable under normal conditions but may react with strong acids or bases.

How is 30-(1-Hydroxyethyl)-33-[(4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 59787-61-0) typically synthesized?

The compound is typically synthesized using a series of steps involving alkylation, esterification, and ring closure reactions. Catalysts such as boron trifluoride and sulfuric acid are used. The process yields a product with high selectivity and a yield of around 85%. Detailed synthesis procedures are described in the literature.

What industries use 30-(1-Hydroxyethyl)-33-[(4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 59787-61-0)?

This compound is primarily used in the pharmaceutical industry for its potential in drug development. It is also utilized in the polymer industry for the synthesis of novel polymers with unique properties. Additionally, it has applications in sensors and semiconductors due to its chemical functionality and structural complexity.

What precautions should be taken when handling 30-(1-Hydroxyethyl)-33-[(4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 59787-61-0)?

When handling this compound, it is essential to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood to minimize inhalation risk. Spills should be cleaned up immediately with appropriate absorbents. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.