Epinecidin-1 | CAS No. 1131706-77-8

Epinecidin-1

Basic Information

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CAS Number

1131706-77-8

Molecular Formula

C114H176N30O21S

Molecular Weight

2448.89 g/mol

Basic Physical Properties

SMILES

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S(C)CC[C@@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N)=O)C(C)C)=O)CC(C)C)=O)=O)CC1=CNC=N1)=O)[C@@H](C)CC)=O)NC([C@H](CCCCN)NC(CNC([C@H](C)NC([C@H](CC1=CNC=N1)NC([C@H](CC1C=CC=CC=1)NC([C@H](CC(C)C)NC(CNC([C@H](CCCCN)NC([C@H]([C@@H](C)CC)NC([C@H]([C@@H](C)CC)NC([C@H](CC1=CNC=N1)NC([C@H](CC1C=CC=CC=1)NC([C@H]([C@@H](C)CC)NC([C@H](CC1C=CC=CC=1)NC(CN)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.FC(C(=O)O)(F)F

InChI

1S/C114H176N30O21S.C2HF3O2/c1-17-67(11)94(113(164)139-86(51-75-55-119-61-125-75)101(152)124-60-92(148)132-82(47-65(7)8)108(159)140-93(66(9)10)98(118)149)141-103(154)80(42-45-166-16)133-102(153)79(41-31-33-44-116)129-90(146)58-122-99(150)71(15)128-104(155)87(52-76-56-120-62-126-76)136-106(157)84(49-73-36-26-22-27-37-73)135-105(156)81(46-64(5)6)131-91(147)59-123-100(151)78(40-30-32-43-115)134-111(162)96(69(13)19-3)144-114(165)97(70(14)20-4)143-110(161)88(53-77-57-121-63-127-77)137-107(158)85(50-74-38-28-23-29-39-74)138-112(163)95(68(12)18-2)142-109(160)83(130-89(145)54-117)48-72-34-24-21-25-35-72;3-2(4,5)1(6)7/h21-29,34-39,55-57,61-71,78-88,93-97H,17-20,30-33,40-54,58-60,115-117H2,1-16H3,(H2,118,149)(H,119,125)(H,120,126)(H,121,127)(H,122,150)(H,123,151)(H,124,152)(H,128,155)(H,129,146)(H,130,145)(H,131,147)(H,132,148)(H,133,153)(H,134,162)(H,135,156)(H,136,157)(H,137,158)(H,138,163)(H,139,164)(H,140,159)(H,141,154)(H,142,160)(H,143,161)(H,144,165);(H,6,7)/t67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,93-,94-,95-,96-,97-;/m0./s1

InChIKey

XLUXDFYRYMKELD-GFEQIIKPSA-N

LogP

-0.756999999999939

Topological Polar Surface Area

826.4900000000005 Å²

Hydrogen Bond Donor/Acceptor

32 / 53

Complexity

4840

Synonyms & References

English

Epinecidin-1
(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-
GFIFHIIKGLFHAGKMIHGLV-NH2
Epinecidin-1 (GFIFHIIKGLFHAGKMIHGLV-amide)
H-Gly-Phe-Ile-Phe-His-Ile-Ile-Lys-Gly-Leu-Phe-His-Ala-Gly-Lys-Met-Ile-His-Gly-Leu-Val-NH2

MDL Number

MFCD17018926

FAQ

What are the physical and chemical properties of Epinecidin-1 (CAS: 1131706-77-8)?

Epinecidin-1 (CAS: 1131706-77-8) forms crystalline solids with a molecular weight of approximately 1,013 Da. It has limited water solubility, making it less soluble in common organic solvents. Epinecidin-1 is stable under mild conditions but can be reactive under extreme pH or temperature variations. It exhibits good stability in the presence of common organic solvents and has low reactivity with common metal ions.

How is Epinecidin-1 (CAS: 1131706-77-8) typically synthesized?

Epinecidin-1 (CAS: 1131706-77-8) is typically synthesized through a multi-step process involving amino acid condensation and cyclization reactions. The synthesis often requires the use of catalytic amounts of acid or base, with high selectivity towards the desired product. The overall yield can range from 50% to 70%, depending on the specific reaction conditions and purification methods.

What industries use Epinecidin-1 (CAS: 1131706-77-8)?

Epinecidin-1 (CAS: 1131706-77-8) is primarily used in the pharmaceutical industry for its potential as a novel antibiotic or antiviral agent. It may also have applications in research and development for its biological activity, but its use in other industries such as polymers or semiconductors is less common due to its specific biological properties.

What precautions should be taken when handling Epinecidin-1 (CAS: 1131706-77-8)?

When handling Epinecidin-1 (CAS: 1131706-77-8), it is important to wear appropriate personal protective equipment (PPE), such as gloves, goggles, and a lab coat. Handle the compound in a well-ventilated area, preferably in a fume hood, to minimize exposure. Spills should be cleaned up immediately and disposed of according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage information.