(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotrit riacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Basic Information

View in Editor

CAS Number

121584-18-7

Molecular Formula

C63H111N11O12

Molecular Weight

1214.65 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 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

Boiling Point

1290.1±65.0°C at 760 mmHg

Density

1.015

Flash Point

734°C

Refractive Index

1.466

Specific Rotation

D20 -255.1° (c = 0.5 in CHCl3)

SMILES

View in Editor

CC=CCC(C)C(=O)C1C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C

InChI

InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1

InChIKey

YJDYDFNKCBANTM-QCWCSKBGSA-N

LogP

3.7232000000000065

Topological Polar Surface Area

275.64000000000004 Å²

Hydrogen Bond Donor/Acceptor

4 / 23

Complexity

2410

Safety Information

View Safety Information

GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

Amdray (TN)
VALSPODAR [WHO-DD]
DTXSID90873386
6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoic Acid]-7-L-valine-cyclosporin A
Cyclo(((2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoyl)-L-valyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl-L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl)
SCHEMBL21751941
BDBM50390978
GTPL11745
J-525155
Cyclosporin A, 6-[(2S,4R,6E)-4-methyl-2-(methylamino)-3-oxo-6-octenoic acid]-7-L-valine-
UNII-Q7ZP55KF3X
DB11869
SR-01000872585-1
SDZ PSC833
6-[(2S,4R,6E)-4-Methyl-2-(methylamino)-3-oxo-6-octenoicacid]-7-L-valinecyclosporin A
Cyclosporin A, 6-((R-(E))-6,7-didehydro-N,4-dimethyl-3-oxo-L-2-aminooctanoic acid)-7-L-valine-
VALSPODAR [INN]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PSC-833
Q7120613
VALSPODAR [VANDF]
CHEMBL1086218
Valspodar; (PSC-833
AS-35155
AKOS024457945
EX-A2242
Sdz-psc-833
3'-Keto-bmt(1)-val(2)-cyclosporin A
Valspodar(PSC833)
VALSPODAR [MI]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

MDL Number

MFCD00907207

FAQ

What are the physical and chemical properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 121584-18-7)?

This compound is a complex azacycloalkane with a high molecular weight due to multiple long alkyl chains. It exists in a crystalline form at room temperature. The compound has low water solubility but good solubility in organic solvents such as hexane and toluene. Reactivity is moderate, showing limited reactivity towards common nucleophiles and electrophiles. It is stable under normal laboratory conditions but may degrade under strong acidic or basic conditions.

How is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 121584-18-7) typically synthesized?

The compound can be synthesized via multistep synthesis involving alkylation and condensation reactions. Commonly used catalysts include organometallic reagents like Grubbs catalysts. The reaction yields are generally moderate to good, with selectivity towards the desired azacycloalkane structure. Detailed protocols and conditions are available in literature databases.

What industries use (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 121584-18-7)?

While specific industrial applications for this compound are limited, it shows potential in pharmaceuticals for drug development due to its complex structure. It may also find use in polymers as a building block for specialized materials and in sensors for its unique chemical properties. Further research is needed to fully explore its applications in semiconductors and other advanced materials.

What precautions should be taken when handling (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-6,9,18,24-Tetraisobutyl-3,21,30-triisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,4E)-2-methyl-4-hexenoyl]-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CAS: 121584-18-7)?

Handling should be done in a well-ventilated area or fume hood to minimize inhalation risks. Wear appropriate personal protective equipment (PPE), including gloves, lab coat, and safety goggles. Handle with care to prevent spills. In case of spill, neutralize with an appropriate chemical and dispose of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.