beta-Asp(9)-Caerulein
[CAS# 81456-41-9]

Identification

• Name: beta-Asp(9)-Caerulein
• Synonyms: 9Beta-Aspartic Acid Ceruletide; Caerulein, 9-L-Beta-Aspartic Acid-; Caerulein, Beta-Asp(9)-
• Molecular Formula: C₅₈H₇₃N₁₃O₂₁S₂
• Molecular Weight: 1352.41
• CAS Registry Number: 81456-41-9
• SMILES: [C@H]1(CCC(N1)=O)C(N[C@@H](CCC(N)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@@H](CC2=C[NH]C3=C2C=CC=C3)C(=O)N[C@@H](CCSC)C(N[C@@H](CC(N[C@H](C(N)=O)CC4=CC=CC=C4)=O)C(=O)O)=O)=O)=O)C(C)O)=O)CC5=CC=C(C=C5)O[S](O)(=O)=O)=O)CC(O)=O)=O)=O
• InChI: 1S/C58H73N13O21S2/c1-29(72)49(71-56(85)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-55(84)42(26-48(77)78)69-52(81)37(16-18-44(59)73)66-51(80)36-17-19-45(74)63-36)57(86)62-28-47(76)65-41(24-32-27-61-35-11-7-6-10-34(32)35)54(83)67-38(20-21-93-2)53(82)70-43(58(87)88)25-46(75)64-39(50(60)79)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,79)(H,62,86)(H,63,74)(H,64,75)(H,65,76)(H,66,80)(H,67,83)(H,68,84)(H,69,81)(H,70,82)(H,71,85)(H,77,78)(H,87,88)(H,89,90,91)/t29?,36-,37-,38-,39-,40-,41-,42-,43-,49-/m0/s1
• InChIKey: KYTQUEHTLBOPRB-CJTMXSBFSA-N

Properties

• Density: 1.464g/cm³ (Cal.)