Maesasaponin v3

Structural Information

Molecular Formula

C₆₃H₁₀₂O₂₇

SMILES

CCCC(=O)O[C@H]1[C@@H](C(CC2[C@@]13[C@@H](C[C@@]4([C@@]2(CCC5[C@]4(CCC6[C@@]5(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)O[C@@H]3O)C)O)(C)C)OC(=O)/C(=C/C)/C

InChI

InChI=1S/C63H102O27/c1-12-14-36(68)85-50-49(89-51(78)26(3)13-2)57(5,6)21-33-62-20-16-32-59(9)18-17-35(58(7,8)31(59)15-19-60(32,10)61(62,11)22-34(67)63(33,50)56(79)90-62)84-55-48(88-53-45(77)42(74)38(70)28(23-64)81-53)46(40(72)30(25-66)83-55)86-54-47(43(75)39(71)29(24-65)82-54)87-52-44(76)41(73)37(69)27(4)80-52/h13,27-35,37-50,52-56,64-67,69-77,79H,12,14-25H2,1-11H3/b26-13+/t27-,28+,29+,30+,31?,32?,33?,34+,35-,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

OOWSMPPTQNLHRB-NMSJRZJGSA-N

Compound name

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-22-butanoyloxy-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-2,23-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 6478543