140678-12-2

Structural Information

Molecular Formula

C₁₀₁H₁₇₅N₃₉O₃₀S₇

SMILES

C[C@H]([C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H]5CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCCCN)CCSC)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCCN)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](C)C(=O)N)CCCCN)CCCNC(=N)N)O)O)O

InChI

InChI=1S/C101H175N39O30S7/c1-48(76(107)149)120-87(160)64-42-172-173-43-65-88(161)125-54(17-4-8-25-102)80(153)130-63(38-74(147)148)85(158)124-57(21-13-30-117-99(110)111)78(151)123-58(22-14-31-118-100(112)113)83(156)132-66-44-174-176-46-68(134-86(159)62(37-73(145)146)129-77(150)53(106)16-12-29-116-98(108)109)91(164)136-69(47-177-175-45-67(90(163)135-64)133-82(155)56(19-6-10-27-104)122-84(157)60(24-33-171-3)127-93(166)70-34-50(142)39-138(70)95(168)61(128-89(66)162)20-7-11-28-105)92(165)137-75(49(2)141)97(170)140-41-52(144)36-72(140)96(169)139-40-51(143)35-71(139)94(167)126-59(23-15-32-119-101(114)115)79(152)121-55(81(154)131-65)18-5-9-26-103/h48-72,75,141-144H,4-47,102-106H2,1-3H3,(H2,107,149)(H,120,160)(H,121,152)(H,122,157)(H,123,151)(H,124,158)(H,125,161)(H,126,167)(H,127,166)(H,128,162)(H,129,150)(H,130,153)(H,131,154)(H,132,156)(H,133,155)(H,134,159)(H,135,163)(H,136,164)(H,137,165)(H,145,146)(H,147,148)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-/m0/s1

InChIKey

LMSUYJUOBAMKKS-NCJWVJNKSA-N

Compound name

(3S)-3-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-oxo-4-[[(1R,4S,7S,10S,12R,16S,19R,22S,25S,28S,31S,34R,37S,40S,43S,45R,49S,51R,55S,58R,65R,72R)-4,16,31,37-tetrakis(4-aminobutyl)-65-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-22,25,40-tris(3-carbamimidamidopropyl)-28-(carboxymethyl)-12,45,51-trihydroxy-55-[(1R)-1-hydroxyethyl]-7-(2-methylsulfanylethyl)-3,6,9,15,18,21,24,27,30,33,36,39,42,48,54,57,63,71-octadecaoxo-60,61,67,68,74,75-hexathia-2,5,8,14,17,20,23,26,29,32,35,38,41,47,53,56,64,70-octadecazahexacyclo[32.28.7.719,58.010,14.043,47.049,53]hexaheptacontan-72-yl]amino]butanoic acid

Related CIDs

• CID 90469965