[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3s,8r,9s,10r,13s,14s,16s,17r)-3-[(2r,3r,4s,5s,6r)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2s,3s)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Structural Information

Molecular Formula

C₅₃H₈₆O₂₃

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC(=O)[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7[C@H](C)[C@H](CCC(C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O)O)C)C)CO)O)O)O

InChI

InChI=1S/C53H86O23/c1-20(2)9-12-30(56)21(3)35-31(72-50-44(66)41(63)38(60)33(74-50)19-68-24(6)55)16-29-27-11-10-25-15-26(13-14-52(25,7)28(27)17-34(57)53(29,35)8)71-51-47(76-49-43(65)40(62)37(59)23(5)70-49)45(67)46(32(18-54)73-51)75-48-42(64)39(61)36(58)22(4)69-48/h10,20-23,26-33,35-51,54,56,58-67H,9,11-19H2,1-8H3/t21-,22+,23+,26+,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51-,52+,53-/m1/s1

InChIKey

LTDYJAJKLBEZOH-IONCTZGUSA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9S,10R,13S,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Related CIDs

• CID 11029557