[(2r,3s)-4-[[(2s,5s,8s,11r,12s,15e,18s)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[(2s)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2s)-2-(butanoylamino)propanoate

Structural Information

Molecular Formula

C₅₅H₇₇N₉O₁₅

SMILES

CCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC(=O)[C@H](C)NC(=O)CCC)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CC[C@@H](C2=O)NC(=O)/C(=C\C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C

InChI

InChI=1S/C55H77N9O15/c1-11-17-41(66)56-30(6)47(69)61-46(32(8)78-54(76)31(7)57-42(67)18-12-2)51(73)62-45-33(9)79-55(77)44(29(4)5)60-49(71)39(27-35-21-23-36(65)24-22-35)63(10)53(75)40(28-34-19-15-14-16-20-34)64-43(68)26-25-38(52(64)74)59-48(70)37(13-3)58-50(45)72/h13-16,19-24,29-33,38-40,43-46,65,68H,11-12,17-18,25-28H2,1-10H3,(H,56,66)(H,57,67)(H,58,72)(H,59,70)(H,60,71)(H,61,69)(H,62,73)/b37-13+/t30-,31-,32+,33+,38-,39-,40-,43?,44-,45-,46-/m0/s1

InChIKey

MQELHCGZLCYEHQ-KNGPJCMVSA-N

Compound name

[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15E,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate

Related CIDs

• CID 102231215