Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Caerulein, 10-l-phenylalanine-, compd. with N-ethylethanamine
RN: 85409-45-6
InChIKey: XLSQZFQSNHMDRJ-CBCFNHQSSA-N

Molecular Formula

  • C58-H72-N12-O22-S2.x-C4-H11-N

Molecular Weight

  • 1426.5387
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

  • EINECS 287-114-6

Systematic Name

  • Caerulein, 10-l-phenylalanine-, compd. with N-ethylethanamine

Registry Numbers

CAS Registry Number

  • 85409-45-6

System Generated Number

  • 0085409456

Molecular Formulas

Molecular Formula

  • C58-H72-N12-O22-S2.x-C4-H11-N

Molecular Formula Fragments

  • C4-H11-N
  • C58-H72-N12-O22-S2
  • COMPONENT

Structure Descriptors

InChI

1S/C58H72N12O22S2.C4H11N/c1-29(71)49(70-56(85)39(22-31-12-14-33(15-13-31)92-94(89,90)91)66-54(83)41(25-47(75)76)67-51(80)37(16-18-44(59)72)64-50(79)36-17-19-45(73)62-36)57(86)61-28-46(74)63-40(24-32-27-60-35-11-7-6-10-34(32)35)53(82)65-38(20-21-93-2)52(81)68-42(26-48(77)78)55(84)69-43(58(87)88)23-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,60,71H,16-26,28H2,1-2H3,(H2,59,72)(H,61,86)(H,62,73)(H,63,74)(H,64,79)(H,65,82)(H,66,83)(H,67,80)(H,68,81)(H,69,84)(H,70,85)(H,75,76)(H,77,78)(H,87,88)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1

InChIKey

XLSQZFQSNHMDRJ-CBCFNHQSSA-N

Smiles

CCNCC.CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCC(=O)N4)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)O