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Substance Name: Caerulein, 4-desulfo-10-l-phenylalanine-
RN: 94135-02-1
InChIKey: CXIJIEZTGFMGTB-HYAOXDFASA-N

Molecular Formula

  • C58-H72-N12-O19-S

Molecular Weight

  • 1273.3378
 
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Names and Synonyms

Synonym

  • EINECS 302-869-4

Systematic Name

  • Caerulein, 4-desulfo-10-l-phenylalanine-

Registry Numbers

CAS Registry Number

  • 94135-02-1

System Generated Number

  • 0094135021

Structure Descriptors

InChI

1S/C58H72N12O19S/c1-29(71)49(70-56(86)39(22-31-12-14-33(72)15-13-31)66-54(84)41(25-47(76)77)67-51(81)37(16-18-44(59)73)64-50(80)36-17-19-45(74)62-36)57(87)61-28-46(75)63-40(24-32-27-60-35-11-7-6-10-34(32)35)53(83)65-38(20-21-90-2)52(82)68-42(26-48(78)79)55(85)69-43(58(88)89)23-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,60,71-72H,16-26,28H2,1-2H3,(H2,59,73)(H,61,87)(H,62,74)(H,63,75)(H,64,80)(H,65,83)(H,66,84)(H,67,81)(H,68,82)(H,69,85)(H,70,86)(H,76,77)(H,78,79)(H,88,89)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

InChIKey

CXIJIEZTGFMGTB-HYAOXDFASA-N

Smiles

C[C@H]([C@@H](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)O)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O