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

Structural Information

Molecular Formula

C₅₃H₇₇N₉O₁₇

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=C(C=C3)O)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C(CCC4=CC=C(C=C4)O)NC(=O)[C@H](CO)O)C

InChI

InChI=1S/C53H77N9O17/c1-8-27(4)42-53(78)79-29(6)43(60-46(71)35(19-21-40(54)68)55-45(70)34(56-49(74)39(67)25-63)18-13-30-9-14-32(65)15-10-30)50(75)58-37(23-26(2)3)47(72)57-36-20-22-41(69)62(51(36)76)44(28(5)64)52(77)61(7)38(48(73)59-42)24-31-11-16-33(66)17-12-31/h9-12,14-17,26-29,34-39,41-44,63-67,69H,8,13,18-25H2,1-7H3,(H2,54,68)(H,55,70)(H,56,74)(H,57,72)(H,58,75)(H,59,73)(H,60,71)/t27-,28-,29-,34?,35-,36-,37-,38-,39-,41+,42-,43-,44+/m0/s1

InChIKey

QLOMTVNWPCVFDT-OWUVMXICSA-N

Compound name

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

Related CIDs

• CID 155802287