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Substance Name: Oxytocin, 1'-(1'-thio-4'-methylcyclohexane)acetic acid-
RN: 113789-43-8
InChIKey: QGWBGSISQDGWFE-UJFKYAOLSA-N

Note

  • An oxytocin antagonist.

Molecular Formula

  • C49-H75-N11-O12-S2

Molecular Weight

  • 1074.3285
 
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Names and Synonyms

Name of Substance

  • Oxytocin, 1'-(1'-thio-4'-methylcyclohexane)acetic acid-

Synonyms

  • 1'-(1'-Thio-4'-methylcyclohexane)acetic acid oxytocin
  • Mecaot

Systematic Name

  • Oxytocin, 1-(1-mercapto-4-methylcyclohexaneacetic acid)-

Registry Numbers

CAS Registry Number

  • 113789-43-8

System Generated Number

  • 0113789438

Structure Descriptors

InChI

1S/C49H75N11O12S2/c1-6-28(5)41-47(71)55-31(13-14-37(50)62)43(67)56-34(22-38(51)63)44(68)58-35(48(72)60-19-7-8-36(60)46(70)57-32(20-26(2)3)42(66)53-24-39(52)64)25-73-74-49(17-15-27(4)16-18-49)23-40(65)54-33(45(69)59-41)21-29-9-11-30(61)12-10-29/h9-12,26-28,31-36,41,61H,6-8,13-25H2,1-5H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,66)(H,54,65)(H,55,71)(H,56,67)(H,57,70)(H,58,68)(H,59,69)/t27?,28-,31-,32-,33-,34-,35-,36-,41?,49?/m0/s1

InChIKey

QGWBGSISQDGWFE-UJFKYAOLSA-N

Smiles

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCC(CC2)C)CC(=O)N[C@H](C(=O)N1)Cc3ccc(cc3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N