TC 14012 TFA Salt

Product Specifications

Hazard Statement

No Data Available

Smiles

O=C(N[C@H](C(N[C@@](C(N[C@H](C(N[C@](CSSC[C@H](NC([C@@H](NC([C@H](CCCNC(N)=N)NC([C@@H](N)CCCNC(N)=N)=O)=O)CC1=CC(C=CC=C2)=C2C=C1)=O)C3=O)([H])C(N[C@H](C(N)=O)CCCNC(N)=N)=O)=O)CCCNC(N)=O)=O)([H])CCCNC(N)=N)=O)CC4=CC=C(O)C=C4)[C@@](CCC5)([H])N5C([C@@](NC([C@@H](NC([C@](NC([C@@H](N3)CC6=CC=C(O)C=C6)=O)([H])CCCNC(N)=O)=O)CCCCN)=O)([H])CCCNC(N)=O)=O.O=C(O)C(F)(F)F

Molecular Formula

C90H140N34O19S2 • C2HF3O2

Molecular Weight

2180.44

InChI

InChI=1S/C90H140N34O19S2.C2HF3O2/c91-34-4-3-16-58-74(131)118-63(22-11-41-111-90(104)143)83(140)124-42-12-23-69(124)82(139)121-65(45-50-27-32-55(126)33-28-50)78(135)117-60(19-8-38-108-87(100)101)73(130)115-62(21-10-40-110-89(103)142)76(133)122-67(80(137)112-57(70(93)127)17-6-36-106-85(96)97)47-144-145-48-68(81(138)120-64(44-49-25-30-54(125)31-26-49)77(134)116-61(72(129)114-58)20-9-39-109-88(102)141)123-79(136)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-75(132)59(18-7-37-107-86(98)99)113-71(128)56(92)15-5-35-105-84(94)95;3-2(4,5)1(6)7/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H2,93,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)(H3,104,111,143);(H,6,7)/t56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-;/m0./s1

Additionnal Information

IUPAC name: (3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-N-((S)-1-amino-5-guanidino-1-oxopentan-2-yl)-17-((S)-2-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanamido)-3-(naphthalen-2-yl)propanamido)-26-(4-aminobutyl)-6-(3-guanidinopropyl)-3,20-bis(4-hydroxybenzyl)-1,4,7,10,18,21,24,27,30-nonaoxo-9,23,29-tris(3-ureidopropyl)triacontahydro-1H,16H-pyrrolo[2,1-p][1,2]dithia[5,8,11,14,17,20,23,26,29]nonaazacyclodotriacontine-12-carboxamide 2,2,2-trifluoroacetate