Aethioside c

Structural Information

Molecular Formula

C₅₄H₈₂O₂₂

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[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[C@]7([C@H]([C@@H]6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O)O

InChI

InChI=1S/C54H82O22/c1-21(20-69-49-43(64)42(63)38(59)33(18-55)73-49)7-8-25-15-30(48(67)68)29-17-32-28-10-9-26-16-27(11-13-53(26,5)31(28)12-14-54(32,6)35(29)22(25)2)72-52-47(76-51-45(66)41(62)37(58)24(4)71-51)46(39(60)34(19-56)74-52)75-50-44(65)40(61)36(57)23(3)70-50/h9,15,21,23-24,27-28,31-34,36-47,49-52,55-66H,7-8,10-14,16-20H2,1-6H3,(H,67,68)/t21?,23-,24-,27-,28+,31-,32-,33+,34+,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47+,49+,50-,51-,52+,53-,54-/m0/s1

InChIKey

KLFDSPQZPDTWHH-VFNJSLKDSA-N

Compound name

(2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid

Related CIDs

• CID 171119189