150433-82-2

Structural Information

Molecular Formula

C₁₀₅H₁₇₆N₃₈O₃₆S₆

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC2CSSCC(NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CO)CO)NC2=O)N)CCCCN)CC(C)C)CCCCN)CCC(=O)N)CO)CCCNC(=N)N)CO)CCCCN)C(=O)N)CC(=O)O)CC4=CC=C(C=C4)O)CO)O

InChI

InChI=1S/C105H176N38O36S6/c1-50(2)32-62-94(170)128-55(14-4-8-26-106)84(160)119-35-78(154)125-61(24-25-75(111)151)92(168)136-68(42-147)99(175)141-72-48-185-183-46-71-87(163)122-37-77(153)124-57(18-12-30-117-104(113)114)88(164)134-65(39-144)85(161)120-36-76(152)123-56(15-5-9-27-107)89(165)138-70(82(112)158)45-181-184-49-74(102(178)142-73(47-182-180-44-54(110)83(159)127-58(91(167)131-62)16-6-10-28-108)101(177)135-66(40-145)86(162)121-38-79(155)126-67(41-146)97(173)139-71)140-96(172)64(34-80(156)157)133-95(171)63(33-52-20-22-53(150)23-21-52)132-98(174)69(43-148)137-103(179)81(51(3)149)143-93(169)59(17-7-11-29-109)129-90(166)60(130-100(72)176)19-13-31-118-105(115)116/h20-23,50-51,54-74,81,144-150H,4-19,24-49,106-110H2,1-3H3,(H2,111,151)(H2,112,158)(H,119,160)(H,120,161)(H,121,162)(H,122,163)(H,123,152)(H,124,153)(H,125,154)(H,126,155)(H,127,159)(H,128,170)(H,129,166)(H,130,176)(H,131,167)(H,132,174)(H,133,171)(H,134,164)(H,135,177)(H,136,168)(H,137,179)(H,138,165)(H,139,173)(H,140,172)(H,141,175)(H,142,178)(H,143,169)(H,156,157)(H4,113,114,117)(H4,115,116,118)/t51-,54+,55+,56+,57+,58+,59+,60+,61+,62?,63+,64+,65+,66+,67+,68+,69+,70?,71+,72+,73+,74?,81+/m1/s1

InChIKey

BEAGVQSCYZQBQI-OGKFDYGCSA-N

Compound name

2-[(1R,4S,7S,10S,13S,16S,19S,30S,36S,39S,45R,48S,54S,57R,62R,65S,71S,77S,80S)-62-amino-7,30,65,71-tetrakis(4-aminobutyl)-77-(3-amino-3-oxopropyl)-4,39-bis(3-carbamimidamidopropyl)-27-carbamoyl-10-[(1R)-1-hydroxyethyl]-13,36,48,54,80-pentakis(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-68-(2-methylpropyl)-2,5,8,11,14,17,20,29,32,35,38,41,44,47,50,53,56,63,66,69,72,75,78,81,88-pentacosaoxo-24,25,59,60,84,85-hexathia-3,6,9,12,15,18,21,28,31,34,37,40,43,46,49,52,55,64,67,70,73,76,79,82,87-pentacosazatricyclo[43.37.4.222,57]octaoctacontan-19-yl]acetic acid

Related CIDs

• CID 171361093