Pol3026

Structural Information

Molecular Formula

C₉₅H₁₄₀N₃₂O₂₀S₂

SMILES

C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC6=CC=C(C=C6)O)CCC(=O)N)CCCCN)CC7=CC=C(C=C7)O)CCCNC(=N)N)CCCNC(=O)N)CC8=CC9=CC=CC=C9C=C8)CCCNC(=N)N)CCCNC(=N)N

InChI

InChI=1S/C95H140N32O20S2/c96-36-4-3-15-65-89(145)127-44-12-23-73(127)90(146)126-43-11-22-72(126)88(144)122-67(47-53-27-32-58(129)33-28-53)83(139)116-60(17-6-38-108-92(100)101)77(133)115-62(20-9-41-111-95(106)147)80(136)123-69-50-148-149-51-70(86(142)121-66(46-52-25-30-57(128)31-26-52)82(138)117-64(81(137)119-65)34-35-74(97)130)124-84(140)68(48-54-24-29-55-13-1-2-14-56(55)45-54)120-79(135)61(18-7-39-109-93(102)103)114-78(134)63(19-8-40-110-94(104)105)118-87(143)71-21-10-42-125(71)75(131)49-112-76(132)59(113-85(69)141)16-5-37-107-91(98)99/h1-2,13-14,24-33,45,59-73,128-129H,3-12,15-23,34-44,46-51,96H2,(H2,97,130)(H,112,132)(H,113,141)(H,114,134)(H,115,133)(H,116,139)(H,117,138)(H,118,143)(H,119,137)(H,120,135)(H,121,142)(H,122,144)(H,123,136)(H,124,140)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)(H3,106,111,147)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73+/m0/s1

InChIKey

OUEMWZLYHSZJJU-GKBXBCJVSA-N

Compound name

3-[(1R,4S,7S,10S,16R,22S,25S,28S,31S,34R,37S,46R,49S,52S,55S)-10-(4-aminobutyl)-28,37,49,52-tetrakis(3-carbamimidamidopropyl)-31-[3-(carbamoylamino)propyl]-4,25-bis[(4-hydroxyphenyl)methyl]-55-(naphthalen-2-ylmethyl)-2,5,8,11,17,23,26,29,32,35,38,41,47,50,53,56-hexadecaoxo-59,60-dithia-3,6,9,12,18,24,27,30,33,36,39,42,48,51,54,57-hexadecazapentacyclo[32.23.4.012,16.018,22.042,46]henhexacontan-7-yl]propanamide

Related CIDs

• CID 16727675