Maesasaponin v2

Structural Information

Molecular Formula

C₆₄H₁₀₂O₂₈

SMILES

CCC(=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)OC(=O)C)(C)C)OC(=O)/C(=C/C)/C

InChI

InChI=1S/C64H102O28/c1-13-26(3)52(79)91-50-51(87-37(69)14-2)64-34(21-58(50,6)7)63(92-57(64)80)20-16-33-60(10)18-17-35(59(8,9)32(60)15-19-61(33,11)62(63,12)22-36(64)82-28(5)68)86-56-49(90-54-46(78)43(75)39(71)29(23-65)83-54)47(41(73)31(25-67)85-56)88-55-48(44(76)40(72)30(24-66)84-55)89-53-45(77)42(74)38(70)27(4)81-53/h13,27,29-36,38-51,53-57,65-67,70-78,80H,14-25H2,1-12H3/b26-13+/t27-,29+,30+,31+,32?,33?,34?,35-,36+,38-,39-,40-,41+,42+,43-,44-,45+,46+,47-,48+,49+,50-,51-,53-,54-,55-,56-,57-,60-,61+,62-,63-,64+/m0/s1

InChIKey

GQPJZZLBAIFGNG-KTICCZTFSA-N

Compound name

[(1R,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-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-propanoyloxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate

Related CIDs

• CID 6478546