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Substance Name: Caerulein, compd. with N-ethylethanamine (1:3)
RN: 62152-49-2
InChIKey: XVZZRPLSTBXMQL-ITJQXQNGSA-N

Molecular Formula

  • C58-H73-N13-O21-S2.3C4-H11-N

Molecular Weight

  • 1571.8304
 
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Names and Synonyms

Synonyms

  • Cerulein tris(diethylamine)
  • EINECS 263-437-8

Systematic Name

  • Caerulein, compd. with N-ethylethanamine (1:3)

Registry Numbers

CAS Registry Number

  • 62152-49-2

System Generated Number

  • 0062152492

Molecular Formulas

Molecular Formula

  • C58-H73-N13-O21-S2.3C4-H11-N

Molecular Formula Fragments

  • C4-H11-N
  • C58-H73-N13-O21-S2
  • COMPONENT

Structure Descriptors

InChI

1S/C58H73N13O21S2.3C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;3*1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);3*5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49?;;;/m1.../s1

InChIKey

XVZZRPLSTBXMQL-ITJQXQNGSA-N

Smiles

CCNCC.CCNCC.CCNCC.C[C@H](C(C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N)NC(=O)[C@H](Cc4ccc(cc4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O