OXYTOCIN CITRATE

7563-62-4

MFCD09952326

C43 H66 N12 O12 S2 . C6 H8 O7

1199.32

InChI=1S/C43H66N12O12S2.C6H8O7/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t22-,25-,26-,27-,28-,29-,30-,31-,35-;/m0./s1

InChIKey=BVNZZOQHXXRKBW-BXUJZNQYSA-N

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

H bond donor:12

H bond acceptor:24

XLogP3:-6.0

Bulk/Fine:F