Lyngbyastatin 4

Structural Information

Molecular Formula

C₅₃H₆₈N₈O₁₈S

SMILES

C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CCC3=CC=C(C=C3)O)NC(=O)[C@H](C)NC(=O)[C@@H](COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O

InChI

InChI=1S/C53H68N8O18S/c1-7-36-46(67)57-38-23-24-42(65)61(51(38)72)40(26-32-11-9-8-10-12-32)52(73)60(6)39(25-33-15-20-35(63)21-16-33)48(69)58-43(28(2)3)53(74)79-30(5)44(50(71)55-36)59-47(68)37(22-17-31-13-18-34(62)19-14-31)56-45(66)29(4)54-49(70)41(64)27-78-80(75,76)77/h7-16,18-21,28-30,37-44,62-65H,17,22-27H2,1-6H3,(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,69)(H,59,68)(H,75,76,77)/b36-7-/t29-,30+,37-,38-,39-,40-,41+,42+,43-,44-/m0/s1

InChIKey

QVBXBGIPSMEBEL-RNXFLSOQSA-N

Compound name

[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Related CIDs

• CID 16104920