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Substance Name: Caerulein, beta-asp(9)-
RN: 81456-41-9
InChIKey: KYTQUEHTLBOPRB-CJTMXSBFSA-N

Molecular Formula

  • C58-H73-N13-O21-S2

Molecular Weight

  • 1352.42
 
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Names and Synonyms

Name of Substance

  • Caerulein, beta-asp(9)-

Synonyms

  • 9-beta-Asp-ceruletide
  • 9beta-Aspartic acid ceruletide
  • Ceruletide, beta-aspartic acid-
  • Ceruletide,beta-asp(9)-

Systematic Name

  • Caerulein, 9-L-beta-aspartic acid-

Registry Numbers

CAS Registry Number

  • 81456-41-9

System Generated Number

  • 0081456419

Structure Descriptors

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

Smiles

C1[C@H](NC(=O)C1)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(=O)N[C@@H](CCSC)C(N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N)C(=O)O)=O)Cc1c[nH]c2ccccc12)=O)=O)[C@@H](C)O)=O)Cc1ccc(cc1)OS(O)(=O)=O)=O)CC(O)=O)=O)CCC(N)=O)=O