Maesasaponin iv2

Structural Information

Molecular Formula

C₆₃H₁₀₀O₂₈

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)OC(=O)C

InChI

InChI=1S/C63H100O28/c1-13-25(2)51(78)90-49-50(82-28(5)68)63-34(20-57(49,6)7)62(91-56(63)79)19-15-33-59(10)17-16-35(58(8,9)32(59)14-18-60(33,11)61(62,12)21-36(63)81-27(4)67)86-55-48(89-53-45(77)42(74)38(70)29(22-64)83-53)46(40(72)31(24-66)85-55)87-54-47(43(75)39(71)30(23-65)84-54)88-52-44(76)41(73)37(69)26(3)80-52/h13,26,29-50,52-56,64-66,69-77,79H,14-24H2,1-12H3/b25-13+/t26-,29+,30+,31+,32?,33?,34?,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,52-,53-,54-,55-,56-,59-,60+,61-,62-,63+/m0/s1

InChIKey

BIAGJORFYDVYPO-UVLNHSHHSA-N

Compound name

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2,22-diacetyloxy-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-23-hydroxy-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 6478545