N-Acetyl-cholera toxin peptide 3-amide
[CAS# 132177-90-3]

Identification

• Name: N-Acetyl-cholera toxin peptide 3-amide
• Synonyms: N-Acetyl-Cholera Toxin (50-64)-3-Amide; N-Acetyl-Cholera Toxin (50-64)-Amide; N-Acetyl-Cholera Toxin Peptide 3-Amide
• Molecular Formula: C₇₁H₁₁₈N₂₂O₂₄
• Molecular Weight: 1663.85
• CAS Registry Number: 132177-90-3
• SMILES: [C@H](C(=O)N)(NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@H]1N(CCC1)C([C@@H](NC([C@@H](NC([C@@H](NC(=O)C)C(C)C)=O)CCC(=O)O)=O)C(C)C)=O)=O)=O)CO)=O)CCC(=O)N)=O)CC2C=NC=N2)=O)[C@H](CC)C)=O)CC(=O)O)=O)CO)=O)CCC(=O)N)=O)CCCCN)=O)CCCCN)=O)C
• InChI: 1S/C71H118N22O24/c1-9-36(6)57(70(116)89-46(28-54(102)103)64(110)90-48(32-95)67(113)86-42(18-21-50(74)97)61(107)84-41(16-11-13-25-73)60(106)83-40(15-10-12-24-72)59(105)80-37(7)58(76)104)92-65(111)45(27-39-29-77-33-79-39)88-62(108)43(19-22-51(75)98)85-66(112)47(31-94)82-52(99)30-78-68(114)49-17-14-26-93(49)71(117)56(35(4)5)91-63(109)44(20-23-53(100)101)87-69(115)55(34(2)3)81-38(8)96/h29,33-37,39-49,55-57,94-95H,9-28,30-32,72-73H2,1-8H3,(H2,74,97)(H2,75,98)(H2,76,104)(H,78,114)(H,80,105)(H,81,96)(H,82,99)(H,83,106)(H,84,107)(H,85,112)(H,86,113)(H,87,115)(H,88,108)(H,89,116)(H,90,110)(H,91,109)(H,92,111)(H,100,101)(H,102,103)/t36-,37-,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-,57-/m0/s1
• InChIKey: DEDCJMYTEFOQMA-IWIMAGCOSA-N

Properties

• Density: 1.5g/cm³ (Cal.)