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Substance Name: Caerulein, nle(8)-
RN: 65864-30-4
InChIKey: KXNDROZHFRSDNR-YETMPRRVSA-N

Note

  • Norleucine replaces methionine in position 8.

Molecular Formula

  • C59-H75-N13-O21-S

Molecular Weight

  • 1334.38
 
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Names and Synonyms

Name of Substance

  • Caerulein, nle(8)-

Synonyms

  • 8-Nle-cer
  • 8-Nle-ceruletide
  • 8-Norleucine ceruletide
  • Ceruletide, 8-norleucine-

Systematic Name

  • Caerulein, 8-L-norleucine-

Registry Numbers

CAS Registry Number

  • 65864-30-4

System Generated Number

  • 0065864304

Structure Descriptors

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

Smiles

C1C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(N[C@@H](CC(O)=O)C(N[C@@H](Cc2ccc(cc2)OS(O)(=O)=O)C(=O)N[C@@H]([C@H](O)C)C(NCC(N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(N[C@@H](Cc2ccccc2)C(N)=O)=O)Cc2c[nH]c3ccccc23)=O)=O)=O)=O)NC1=O