Bt8009

Structural Information

Molecular Formula

C₁₉₄H₂₈₃N₄₅O₅₀S₄

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H]4CSCCC(=O)N5CN6CN(C5)C(=O)CCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](CN7C(=O)[C@@H]8CCCN8C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC6=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]9CCCN9C4=O)CC1=CC=CC2=CC=CC=C21)CC(=O)O)CCSC)CCCCNC(=N)N)CC(=O)O)CC1=CNC2=CC=CC=C21)CO)[C@@H](C)O)O)CC1=CNC2=CC=CC=C21)C(=O)N

InChI

InChI=1S/C194H283N45O50S4/c1-27-112(8)169(145(287-24)87-153(250)236-74-42-57-141(236)171(288-25)113(9)173(266)204-114(10)170(264)118-46-29-28-30-47-118)231(22)190(283)166(110(4)5)219-187(280)168(111(6)7)232(23)194(286)289-102-116-62-64-122(65-63-116)205-174(267)130(56-41-72-201-193(198)285)209-186(279)165(109(2)3)218-147(244)61-40-60-146(243)199-73-66-149(246)222(13)92-155(252)224(15)94-157(254)226(17)96-159(256)228(19)98-161(258)230(21)100-162(259)229(20)99-160(257)227(18)97-158(255)225(16)95-156(253)223(14)93-154(251)221(12)91-148(245)206-140-105-293-80-70-152(249)235-107-233-106-234(108-235)151(248)69-79-292-104-139(217-181(274)136(86-164(262)263)212-177(270)132(213-184(277)142-58-43-75-237(142)188(140)281)81-119-49-39-48-117-45-31-32-50-124(117)119)183(276)208-131(67-77-290-26)176(269)207-129(55-37-38-71-200-192(196)197)175(268)211-135(85-163(260)261)180(273)210-133(82-120-88-202-127-53-35-33-51-125(120)127)178(271)215-137(101-240)182(275)220-167(115(11)241)191(284)238-76-44-59-143(238)189(282)239-90-123(242)84-144(239)185(278)214-134(83-121-89-203-128-54-36-34-52-126(121)128)179(272)216-138(172(195)265)103-291-78-68-150(233)247/h28-36,39,45-54,62-65,88-89,109-115,123,129-145,165-171,202-203,240-242,264H,27,37-38,40-44,55-61,66-87,90-108H2,1-26H3,(H2,195,265)(H,199,243)(H,204,266)(H,205,267)(H,206,245)(H,207,269)(H,208,276)(H,209,279)(H,210,273)(H,211,268)(H,212,270)(H,213,277)(H,214,278)(H,215,271)(H,216,272)(H,217,274)(H,218,244)(H,219,280)(H,220,275)(H,260,261)(H,262,263)(H4,196,197,200)(H3,198,201,285)/t112-,113+,114+,115+,123+,129-,130-,131-,132-,133-,134-,135-,136+,137-,138-,139-,140-,141-,142-,143-,144-,145+,165-,166-,167-,168-,169-,170+,171+/m0/s1

InChIKey

HPNMBGOSSRXFJO-UGVXOXNXSA-N

Compound name

2-[(9R,12S,15S,17R,21S,27S,30S,33S,36S,39S,42S,45R,48R,51S,54S,60R)-39-(4-carbamimidamidobutyl)-9-carbamoyl-60-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-48-(carboxymethyl)-17-hydroxy-27-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-12,33-bis(1H-indol-3-ylmethyl)-42-(2-methylsulfanylethyl)-51-(naphthalen-1-ylmethyl)-4,11,14,20,26,29,32,35,38,41,44,47,50,53,59,65,68-heptadecaoxo-7,62,71-trithia-1,3,10,13,19,25,28,31,34,37,40,43,46,49,52,58,66-heptadecazahexacyclo[43.22.5.13,66.015,19.021,25.054,58]triheptacontan-36-yl]acetic acid

Related CIDs

• CID 171043010