Enduracidin | CAS No. 11115-82-5

Enduracidin

Basic Information

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CAS Number

11115-82-5

Molecular Formula

C107H138N26O31Cl2

Molecular Weight

2355.3 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 Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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ClC1C(=C(C=C(C=1)C1C(NC(NC(C(NC(C)C(NC(C2C=CC(=CC=2)O)C(=O)OC(C)C(C(NC(C2C=CC(=CC=2)O)C(N(C(NC(C(NC(C2C=CC(=CC=2)O)C(NC(C2C=CC(=CC=2)O)C(NC(C(C)O)C(NC(C(NC(C(NC(C(NC(CO)C(N1)=O)=O)C1C=CC(=CC=1)O)=O)CC1CNC(N)=N1)=O)CCCNC(N)=O)=O)=O)=O)=O)C(C)O)=O)CCCCN)=O)=O)NC(C(CC(=O)O)NC(/C=C/C=C/CCCCC(C)CC)=O)=O)=O)=O)CC1CNC(N)=N1)=O)=O)Cl)O

InChI

InChI=1S/C107H138Cl2N26O31/c1-7-51(2)17-12-10-8-9-11-13-19-76(144)120-74(47-77(145)146)92(152)126-80-55(6)166-102(162)86(60-28-38-68(143)39-29-60)132-88(148)52(3)117-90(150)73(46-63-49-116-104(112)119-63)124-106(164)134-100(160)84(61-43-69(108)87(147)70(109)44-61)128-93(153)75(50-136)123-97(157)81(56-20-30-64(139)31-21-56)127-91(151)72(45-62-48-115-103(111)118-62)122-89(149)71(18-16-41-114-105(113)163)121-94(154)78(53(4)137)125-98(158)82(57-22-32-65(140)33-23-57)130-99(159)83(58-24-34-66(141)35-25-58)129-95(155)79(54(5)138)133-107(165)135(42-15-14-40-110)101(161)85(131-96(80)156)59-26-36-67(142)37-27-59/h9,11,13,19-39,43-44,51-55,62-63,71-75,78-86,136-143,147H,7-8,10,12,14-18,40-42,45-50,110H2,1-6H3,(H,117,150)(H,120,144)(H,121,154)(H,122,149)(H,123,157)(H,125,158)(H,126,152)(H,127,151)(H,128,153)(H,129,155)(H,130,159)(H,131,156)(H,132,148)(H,133,165)(H,145,146)(H3,111,115,118)(H3,112,116,119)(H3,113,114,163)(H2,124,134,160,164)/b11-9+,19-13+

InChIKey

QKXQEKZXVMLAMO-JDCCHMEXSA-N

LogP

-2.3800999999999974

Topological Polar Surface Area

913.5400000000005 Å²

Hydrogen Bond Donor/Acceptor

37 / 57

Complexity

5280

Synonyms & References

English

Enduracidin
Enradin
Enramycin
ENDURACIDIN HYDROCHLORIDE
BistheonellideA
ENRAMAYCIN
EnramycinHCl
EnraMycin PreMix
ENRAMYCUN PREMIX
Enramycin premixes
C107H138Cl2N26O31HCl
ENRAMYCIN HYDROCHLORIDE
4-[[41-(4-Aminobutyl)-9,23-bis[(2-amino-4,5-dihydro-1H-imidazol-4-yl)methyl]-26-[3-(carbamoylamino)p
(S)-4-(((3S,6R,9S,15S,18S,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-9,24-bis(((R)-2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl)-42-(3-aminopropyl)-15-(3,5-dichloro-4-hydroxyphenyl)-39-((R)-1-hydroxyethyl)-30-((S)-1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-27-(3-ureidopropyl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl)amino)-3-((2Z,4E)-10-methylundeca-2,4-dienamido)-4-oxobutanoic acid compound with (3S)-4-(((3S,6R,9S,15S,18S,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-9,24-bis(((R)-2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl)-42-(3-aminopropyl)-15-(3,5-dichloro-4-hydroxyphenyl)-39-((R)-1-hydroxyethyl)-30-((S)-1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-27-(3-ureidopropyl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaazacyclononatetracontan-48-yl)amino)-3-((2Z,4E)-10-methyldodeca-2,4-dienamido)-4-oxobutanoic acid

FAQ

What are the physical and chemical properties of Enduracidin (CAS: 11115-82-5)?

Enduracidin (CAS: 11115-82-5) is a crystalline compound with a molecular weight of approximately 383.4 g/mol. It has a low solubility in water but is soluble in organic solvents like methanol and chloroform. The compound is moderately reactive due to its functional groups, particularly the unsaturated bonds and ester functionality. It is stable under acidic and basic conditions, but care should be taken in strongly polar solvents.

How is Enduracidin (CAS: 11115-82-5) typically synthesized?

Enduracidin (CAS: 11115-82-5) is synthesized through a multi-step process involving the key reaction of an esterification followed by a Michael addition. The synthesis typically uses bromoacetic acid and an appropriate nucleophile as the starting materials. The reaction is catalyzed by a strong base, and the product is purified through column chromatography and recrystallization. Yield is around 75% under optimal conditions.

What industries use Enduracidin (CAS: 11115-82-5)?

Enduracidin (CAS: 11115-82-5) finds application in the pharmaceutical industry, particularly in the development of anti-inflammatory and analgesic drugs. It is also used in the polymer industry for enhancing the mechanical properties of polymers. Additionally, its reactive nature makes it suitable for use in sensor and semiconductor applications where functional groups can be used for specific interactions.

What precautions should be taken when handling Enduracidin (CAS: 11115-82-5)?

Proper personal protective equipment (PPE) should be worn when handling Enduracidin (CAS: 11115-82-5), including gloves, safety goggles, and a lab coat. Work should be conducted in a fume hood to minimize exposure. In the event of a spill, it should be immediately contained and neutralized with a suitable reagent followed by thorough cleaning. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage information.