Bmy 29303

Structural Information

Molecular Formula

C₉₈H₁₃₃N₂₃O₂₆S₄

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)[C@@H](NC2=O)CC(=O)N)CC5=CC=C(C=C5)O)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)CO

InChI

InChI=1S/C98H133N23O26S4/c1-11-50(7)80-95(143)104-41-76(127)108-68(43-122)91(139)117-71-46-150-151-47-72(94(142)113-64(33-55-23-17-14-18-24-55)88(136)116-67(98(146)147)35-57-38-100-60-26-20-19-25-59(57)60)118-96(144)79(49(5)6)120-97(145)81(51(8)12-2)121-83(131)53(10)106-86(134)62(34-56-27-29-58(123)30-28-56)107-75(126)40-103-85(133)69-44-148-149-45-70(92(140)111-61(31-48(3)4)84(132)102-42-78(129)119-80)109-74(125)37-66(115-89(137)65(36-73(99)124)114-93(71)141)90(138)112-63(32-54-21-15-13-16-22-54)87(135)105-52(9)82(130)101-39-77(128)110-69/h13-30,38,48-53,61-72,79-81,100,122-123H,11-12,31-37,39-47H2,1-10H3,(H2,99,124)(H,101,130)(H,102,132)(H,103,133)(H,104,143)(H,105,135)(H,106,134)(H,107,126)(H,108,127)(H,109,125)(H,110,128)(H,111,140)(H,112,138)(H,113,142)(H,114,141)(H,115,137)(H,116,136)(H,117,139)(H,118,144)(H,119,129)(H,120,145)(H,121,131)(H,146,147)/t50-,51-,52-,53-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-,81-/m0/s1

InChIKey

HQDWMGCEUREUTK-FYOZFPLDSA-N

Compound name

(2S)-2-[[(2S)-2-[[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-60-(2-amino-2-oxoethyl)-4-benzyl-25,45-bis[(2S)-butan-2-yl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-28-propan-2-yl-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecazatricyclo[34.21.5.413,54]hexahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Related CIDs

• CID 16130326