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Substance Name: EINECS 278-455-1
RN: 76408-89-4
InChIKey: MAVMXWCEXSKXDA-JCUQPOAWSA-N

Molecular Formula

  • C105-H142-N20-O31-S5

Molecular Weight

  • 2340.7158
 
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Names and Synonyms

Results Name

  • EINECS 278-455-1

Synonym

  • EINECS 278-455-1

Systematic Name

  • Somatostatin (sheep reduced), 1-de-l-alanine-2-deglycine-3-(S-((acetylamino)methyl)-N-((1,1-dimethylethoxy)carbonyl)-l-cysteine)-4-(N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysine)-9-(N6-((2-(methylsulfonyl)ethoxy)carbonyl)-l-lysine)-14-(S-((acetylamino)methyl)-l-cysteine)-, 2-(((4-(phenylazo)phenyl)methyl)sulfonyl)ethyl ester

Registry Numbers

CAS Registry Number

  • 76408-89-4

System Generated Number

  • 0076408894

Structure Descriptors

InChI

1S/C105H142N20O31S5/c1-64(127)88(99(141)118-81(54-70-32-18-12-19-33-70)96(138)123-89(65(2)128)100(142)119-84(58-126)97(139)120-86(60-158-63-111-67(4)130)101(143)153-48-51-161(151,152)61-71-40-42-74(43-41-71)125-124-73-34-20-13-21-35-73)122-91(133)78(39-25-27-45-108-103(145)155-47-50-160(9,149)150)112-94(136)82(55-72-57-109-76-37-23-22-36-75(72)76)116-93(135)80(53-69-30-16-11-17-31-69)114-92(134)79(52-68-28-14-10-15-29-68)115-95(137)83(56-87(106)131)117-90(132)77(38-24-26-44-107-102(144)154-46-49-159(8,147)148)113-98(140)85(59-157-62-110-66(3)129)121-104(146)156-105(5,6)7/h10-23,28-37,40-43,57,64-65,77-86,88-89,109,126-128H,24-27,38-39,44-56,58-63H2,1-9H3,(H2,106,131)(H,107,144)(H,108,145)(H,110,129)(H,111,130)(H,112,136)(H,113,140)(H,114,134)(H,115,137)(H,116,135)(H,117,132)(H,118,141)(H,119,142)(H,120,139)(H,121,146)(H,122,133)(H,123,138)/b125-124+/t64-,65-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,88+,89+/m1/s1

InChIKey

MAVMXWCEXSKXDA-JCUQPOAWSA-N

Smiles

C[C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSCNC(=O)C)C(=O)OCCS(=O)(=O)Cc2ccc(cc2)/N=N/c3ccccc3)NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)C)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCNC(=O)OCCS(=O)(=O)C)NC(=O)[C@H](CSCNC(=O)C)NC(=O)OC(C)(C)C)O