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Substance Name: Caerulein, 4-desulfo-10-l-phenylalanine-, 10-methyl ester
RN: 94135-03-2
InChIKey: CKGYLINKFIOISK-GGWFMQOSSA-N

Molecular Formula

  • C59-H74-N12-O19-S

Molecular Weight

  • 1287.3646
 
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Names and Synonyms

Synonym

  • EINECS 302-871-5

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 94135-03-2

System Generated Number

  • 0094135032

Structure Descriptors

InChI

1S/C59H74N12O19S/c1-30(72)50(71-57(87)40(23-32-13-15-34(73)16-14-32)67-55(85)42(26-48(77)78)68-52(82)38(17-19-45(60)74)65-51(81)37-18-20-46(75)63-37)58(88)62-29-47(76)64-41(25-33-28-61-36-12-8-7-11-35(33)36)54(84)66-39(21-22-91-3)53(83)69-43(27-49(79)80)56(86)70-44(59(89)90-2)24-31-9-5-4-6-10-31/h4-16,28,30,37-44,50,61,72-73H,17-27,29H2,1-3H3,(H2,60,74)(H,62,88)(H,63,75)(H,64,76)(H,65,81)(H,66,84)(H,67,85)(H,68,82)(H,69,83)(H,70,86)(H,71,87)(H,77,78)(H,79,80)/t30-,37+,38+,39+,40+,41+,42+,43+,44+,50+/m1/s1

InChIKey

CKGYLINKFIOISK-GGWFMQOSSA-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)OC)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