N-[(2s,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1r)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide

Structural Information

Molecular Formula

C₅₆H₇₉N₉O₁₇

SMILES

CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)O)O)CC4CCC(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=C(C=C5)O)O)C

InChI

InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29?,30+,31-,33?,35?,37?,38-,39-,40-,41?,43+,44-,45?,46-,47-/m0/s1

InChIKey

TUPDMLYCDOSVAR-TWRSYMOESA-N

Compound name

N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide

Related CIDs

• CID 155802339