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Substance Name: Oxytocin, 1-beta-mercapto-beta, beta-cyclopentamethylenepropionic acid-
RN: 55154-85-3
InChIKey: XVHKLYUECKAVIL-SZQHDTAUSA-N

Note

  • Potent inhibitor of oxytocin.

Molecular Formula

  • C48-H73-N11-O12-S2

Molecular Weight

  • 1060.3017
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 1-beta-mercapto-beta, beta-cyclopentamethylenepropionic acid-

Synonyms

  • 1-beta-Mercapto-beta, beta-cyclopentamethylenepropionic acid-oxytocin
  • Oxmcpa

Systematic Name

  • Oxytocin, 1-(1-mercaptocyclohexaneacetic acid)-

Registry Numbers

CAS Registry Number

  • 55154-85-3

System Generated Number

  • 0055154853

Structure Descriptors

InChI

1S/C48H73N11O12S2/c1-5-27(4)40-46(70)54-30(15-16-36(49)61)42(66)55-33(22-37(50)62)43(67)57-34(47(71)59-19-9-10-35(59)45(69)56-31(20-26(2)3)41(65)52-24-38(51)63)25-72-73-48(17-7-6-8-18-48)23-39(64)53-32(44(68)58-40)21-28-11-13-29(60)14-12-28/h11-14,26-27,30-35,40,60H,5-10,15-25H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,64)(H,54,70)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t27-,30-,31-,32-,33-,34-,35-,40-/m0/s1

InChIKey

XVHKLYUECKAVIL-SZQHDTAUSA-N

Smiles

CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC3(CCCCC3)SSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC1=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N