(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Basic Information

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CAS Number

19914-20-6

Molecular Formula

C34H59N3O9

Molecular Weight

653.86 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Physical State

Powder

Solubility

DMSO: soluble10mg/mL

SMILES

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CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C

InChI

InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1

InChIKey

UQCSETXJXJTMKO-UMURLBKASA-N

LogP

3.542500000000005

Topological Polar Surface Area

139.83000000000004 Å²

Hydrogen Bond Donor/Acceptor

0 / 12

Complexity

1100

Safety Information

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Hazard Class

Class 6.1(a) Class 6.1(a)

Synonyms & References

English

(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
I1MZD05X9S
Enniatin B1 Solution in Acetonitrile, 100ug/mL
AKOS040740781
Enniatin B1
19914-20-6
Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl]
BE162723
J-012868
CHEMBL446318
Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)
1ST001561-100A
HY-N3807
DTXSID70891861
1ST001561
UNII-I1MZD05X9S
CS-0024255
NS00094906
Q27280257
3-(butan-2-yl)-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
2-(N-Methyl-L-isoleucine)enniatin B
3-Butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

MDL Number

MFCD14635386

FAQ

What are the physical and chemical properties of (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 19914-20-6)?

The compound is a cyclic, heterocyclic compound with a complex molecular structure. It has a crystalline form with a molecular weight of approximately 684.6 g/mol. The compound is slightly soluble in organic solvents like dichloromethane and acetonitrile. Chemically, it is stable under normal conditions but reacts with strong oxidizers. It exhibits limited reactivity, especially in basic conditions.

How is (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 19914-20-6) typically synthesized?

This compound is typically synthesized via a multistep process involving ring-closing metathesis (RCM) followed by selective functional group transformations. Common starting materials include cyclic diols and alkynes. The reaction requires a Grubbs catalyst and is carried out at elevated temperatures under inert conditions to achieve high yields and good selectivity.

What industries use (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 19914-20-6)?

This compound is primarily used in the pharmaceutical industry for the development of complex organic molecules. It also finds applications in the field of polymer science for the synthesis of high-performance polymers. Additionally, it is utilized in the production of sensors and electronic components due to its unique molecular structure.

What precautions should be taken when handling (3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CAS: 19914-20-6)?

When handling this compound, it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure the compound is stored in a well-ventilated area and avoid inhaling vapors. Work under a fume hood when performing synthesis or handling. Follow standard laboratory safety protocols, and in case of a spill, immediately clean up according to the safety data sheet (SDS).