N-((25s,11r,20r,21r)-6-{(1s,2s)-1,2-dihydroxy-2-[4-hydroxy-3-(2-sulfanylacetylamino)phenyl]ethyl}-1,4,7,13,16,22-hexaaza-3-(2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-(hydroxyethyl)-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl)-10,12-dimethyltetradecanamide

Structural Information

Molecular Formula

C₅₂H₈₃N₉O₁₈S

SMILES

CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@H](C)O)O)[C@@H]([C@H](C4=CC(=C(C=C4)O)NC(=O)CS)O)O)[C@H](CC(=O)N)O)O)O)O

InChI

InChI=1S/C52H83N9O18S/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(69)55-31-21-36(67)48(75)59-50(77)43-34(65)16-17-60(43)52(79)41(35(66)22-37(53)68)57-49(76)42(45(72)44(71)28-14-15-33(64)30(19-28)54-39(70)24-80)58-47(74)32-20-29(63)23-61(32)51(78)40(27(4)62)56-46(31)73/h14-15,19,25-27,29,31-32,34-36,40-45,48,62-67,71-72,75,80H,5-13,16-18,20-24H2,1-4H3,(H2,53,68)(H,54,70)(H,55,69)(H,56,73)(H,57,76)(H,58,74)(H,59,77)/t25?,26?,27-,29+,31?,32-,34-,35-,36+,40-,41-,42-,43-,44-,45-,48+/m0/s1

InChIKey

KIPPSYADPWYJBT-GAFQDDIVSA-N

Compound name

N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-[(2-sulfanylacetyl)amino]phenyl]ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Related CIDs

• CID 474790