(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[2-[[(10r,13r)-3-[3-[(2s)-2-[[(2s)-5-amino-1-[[(2s,3s)-1-[[(2s,3r)-1-[[(2s)-1-[[(1s)-1-carboxy-2-(1h-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]oxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₈₇H₁₃₀N₁₄O₂₁

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)CCC4CC[C@@]5(C(C4)CCC6C5CC[C@@]7(C6CCC7OCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)O)C)C

InChI

InChI=1S/C87H130N14O21/c1-11-47(6)72(81(115)100-74(49(8)104)83(117)95-61(37-46(4)5)77(111)97-64(85(120)121)40-52-42-90-58-21-16-15-20-54(52)58)98-75(109)59(27-29-68(88)105)92-80(114)66-22-17-35-101(66)71(108)30-23-51-31-33-86(9)53(38-51)24-25-55-56-26-28-67(87(56,10)34-32-57(55)86)122-44-70(107)91-65(43-102)79(113)99-73(48(7)103)82(116)94-60(36-45(2)3)76(110)93-62(41-69(89)106)78(112)96-63(84(118)119)39-50-18-13-12-14-19-50/h12-16,18-21,42,45-49,51,53,55-57,59-67,72-74,90,102-104H,11,17,22-41,43-44H2,1-10H3,(H2,88,105)(H2,89,106)(H,91,107)(H,92,114)(H,93,110)(H,94,116)(H,95,117)(H,96,112)(H,97,111)(H,98,109)(H,99,113)(H,100,115)(H,118,119)(H,120,121)/t47-,48+,49+,51?,53?,55?,56?,57?,59-,60-,61-,62-,63-,64-,65-,66-,67?,72-,73-,74-,86+,87+/m0/s1

InChIKey

MKQAFWALSCMXQF-KQHPQSMKSA-N

Compound name

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(10R,13R)-3-[3-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 471398