2-butenoic acid, 2-methyl-, (3r,4r,4ar,5r,6as,6br,10s,12ar,14as,16s)-5-(acetyloxy)-10-[[o-6-deoxy-.alpha.-l-mannopyranosyl-(1->2)-o-.beta.-d-galactopyranosyl-(1->3)-o-[.beta.-d-galactopyranosyl-(1->2)]-.beta.-d-glucopyranosyl]oxy]octadecahydro-4,5,16-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2h,5h-14a,4a-(epoxymethano)picen-3-yl ester, (2e)-

Structural Information

Molecular Formula

C₆₁H₉₈O₂₇

SMILES

C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4(C2CC1(C)C)O[C@@H]3O)(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)OC(=O)C)O

InChI

InChI=1S/C61H98O27/c1-12-24(2)49(76)87-48-47(75)61-32(19-55(48,5)6)60(88-54(61)77)18-14-31-57(9)16-15-33(56(7,8)30(57)13-17-58(31,10)59(60,11)20-34(61)79-26(4)65)83-53-46(86-51-43(74)40(71)36(67)27(21-62)80-51)44(38(69)29(23-64)82-53)84-52-45(41(72)37(68)28(22-63)81-52)85-50-42(73)39(70)35(66)25(3)78-50/h12,25,27-48,50-54,62-64,66-75,77H,13-23H2,1-11H3/b24-12+/t25-,27+,28+,29+,30?,31?,32?,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46+,47-,48-,50-,51-,52-,53-,54-,57-,58+,59-,60-,61+/m0/s1

InChIKey

FYNNAMFUCCYABL-FAZNNLEXSA-N

Compound name

[(1S,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate

Related CIDs

• CID 6478540