ANTI-THOMSEN-FRIEDENREICH CARCINOMA ANTIGEN PEPTIDE P30-1

573664-50-3

MFCD08458623

C94 H130 N26 O19

1928.22

InChI=1S/C94H130N26O19/c1-9-49(5)75(95)89(135)118-76(48(3)4)90(136)115-70(39-56-43-105-64-25-16-13-22-61(56)64)84(130)114-71(40-57-44-100-47-106-57)86(132)109-65(26-17-33-101-93(96)97)80(126)113-69(38-55-42-104-63-24-15-12-21-60(55)63)83(129)112-67(36-53-29-31-58(123)32-30-53)82(128)107-51(7)78(124)111-68(37-54-41-103-62-23-14-11-20-59(54)62)85(131)117-73(46-122)91(137)120-35-19-28-74(120)88(134)108-52(8)79(125)116-72(45-121)87(133)110-66(27-18-34-102-94(98)99)81(127)119-77(92(138)139)50(6)10-2/h11-16,20-25,29-32,41-44,47-52,65-77,103-105,121-123H,9-10,17-19,26-28,33-40,45-46,95H2,1-8H3,(H,100,106)(H,107,128)(H,108,134)(H,109,132)(H,110,133)(H,111,124)(H,112,129)(H,113,126)(H,114,130)(H,115,136)(H,116,125)(H,117,131)(H,118,135)(H,119,127)(H,138,139)(H4,96,97,101)(H4,98,99,102)/t49-,50-,51-,52-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1

InChIKey=GIUBDIOTYSGHCJ-WQNLNRMTSA-N

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)N[C@@H](CO)C(=O)N9CCC[C@H]9C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N

pro_donors:28

pro_acceptors:45

XLogP3:-8.0

Bulk/Fine:F