Pol2438

Structural Information

Molecular Formula

C₉₆H₁₄₃N₃₃O₂₀S₂

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)CCCNC(=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/C96H143N33O20S2/c97-36-4-3-16-66-89(146)129-45-13-25-74(129)90(147)128-44-12-24-73(128)88(145)124-68(48-54-29-34-59(131)35-30-54)83(140)118-61(18-6-38-109-92(100)101)77(134)117-64(22-10-42-113-96(107)149)81(138)125-70-51-150-151-52-71(86(143)123-67(47-53-27-32-58(130)33-28-53)82(139)119-62(79(136)121-66)21-9-41-112-95(106)148)126-84(141)69(49-55-26-31-56-14-1-2-15-57(56)46-55)122-80(137)63(19-7-39-110-93(102)103)116-78(135)65(20-8-40-111-94(104)105)120-87(144)72-23-11-43-127(72)75(132)50-114-76(133)60(115-85(70)142)17-5-37-108-91(98)99/h1-2,14-15,26-35,46,60-74,130-131H,3-13,16-25,36-45,47-52,97H2,(H,114,133)(H,115,142)(H,116,135)(H,117,134)(H,118,140)(H,119,139)(H,120,144)(H,121,136)(H,122,137)(H,123,143)(H,124,145)(H,125,138)(H,126,141)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H3,106,112,148)(H3,107,113,149)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+/m0/s1

InChIKey

VXSAWYQPSAXLAT-GQWWXMKCSA-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)-7-[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-31-yl]propylurea

Related CIDs

• CID 16727674