Nle(8)-Caerulein
[CAS# 65864-30-4]

Identification

• Name: Nle(8)-Caerulein
• Synonyms: 8-Nle-Ceruletide; 8-Norleucine Ceruletide; Caerulein, 8-L-Norleucine-
• Molecular Formula: C₅₉H₇₅N₁₃O₂₁S
• Molecular Weight: 1334.38
• CAS Registry Number: 65864-30-4
• SMILES: [C@H]1(CCC(N1)=O)C(=O)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)NC(CCCC)C(=O)N[C@@H](CC(O)=O)C(NC(CC4=CC=CC=C4)C(N)=O)=O)=O)=O)[C@@H](C)O)=O)CC5=CC=C(C=C5)O[S](O)(=O)=O)=O)CC(O)=O)=O
• InChI: 1S/C59H75N13O21S/c1-3-4-13-37(52(82)70-43(26-48(77)78)56(86)68-40(51(61)81)23-31-10-6-5-7-11-31)66-55(85)42(25-33-28-62-36-14-9-8-12-35(33)36)65-47(76)29-63-59(89)50(30(2)73)72-58(88)41(24-32-15-17-34(18-16-32)93-94(90,91)92)69-57(87)44(27-49(79)80)71-54(84)39(19-21-45(60)74)67-53(83)38-20-22-46(75)64-38/h5-12,14-18,28,30,37-44,50,62,73H,3-4,13,19-27,29H2,1-2H3,(H2,60,74)(H2,61,81)(H,63,89)(H,64,75)(H,65,76)(H,66,85)(H,67,83)(H,68,86)(H,69,87)(H,70,82)(H,71,84)(H,72,88)(H,77,78)(H,79,80)(H,90,91,92)/t30-,37?,38+,39+,40?,41+,42+,43+,44+,50+/m1/s1
• InChIKey: KXNDROZHFRSDNR-YETMPRRVSA-N

Properties

• Density: 1.441g/cm³ (Cal.)