4-[5-[(1s,2s)-2-[[(1s)-3-amino-1-hydroxy-3-oxo-propyl]-(10,12-dimethyltetradecanoylamino)-tetrahydroxy-[(1s)-1-hydroxyethyl]-hexaoxo-[?]yl]-1,2-dihydroxy-ethyl]-2-hydroxy-anilino]-4-oxo-butanoic acid

Structural Information

Molecular Formula

C₅₄H₈₅N₉O₂₀

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)CCC(=O)O)O)O)[C@H](CC(=O)N)O)O)O)O

InChI

InChI=1S/C54H85N9O20/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-39(71)57-32-23-37(69)50(79)61-52(81)45-35(67)18-19-62(45)54(83)43(36(68)24-38(55)70)59-51(80)44(47(76)46(75)29-14-15-34(66)31(21-29)56-40(72)16-17-41(73)74)60-49(78)33-22-30(65)25-63(33)53(82)42(28(4)64)58-48(32)77/h14-15,21,26-28,30,32-33,35-37,42-47,50,64-69,75-76,79H,5-13,16-20,22-25H2,1-4H3,(H2,55,70)(H,56,72)(H,57,71)(H,58,77)(H,59,80)(H,60,78)(H,61,81)(H,73,74)/t26?,27?,28-,30+,32?,33-,35-,36-,37+,42-,43-,44-,45-,46-,47-,50+/m0/s1

InChIKey

YOFKROYRHKSFSI-UOUIYBJRSA-N

Compound name

4-[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-18-(10,12-dimethyltetradecanoylamino)-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-6-yl]-1,2-dihydroxyethyl]-2-hydroxyanilino]-4-oxobutanoic acid

Related CIDs

• CID 474789