Maesasaponin vi3

Structural Information

Molecular Formula

C₆₅H₁₀₄O₂₈

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

InChI

InChI=1S/C65H104O28/c1-13-15-38(70)88-52-51(92-53(80)27(3)14-2)59(6,7)22-35-64-21-17-34-61(10)19-18-36(60(8,9)33(61)16-20-62(34,11)63(64,12)23-37(83-29(5)69)65(35,52)58(81)93-64)87-57-50(91-55-47(79)44(76)40(72)30(24-66)84-55)48(42(74)32(26-68)86-57)89-56-49(45(77)41(73)31(25-67)85-56)90-54-46(78)43(75)39(71)28(4)82-54/h14,28,30-37,39-52,54-58,66-68,71-79,81H,13,15-26H2,1-12H3/b27-14+/t28-,30+,31+,32+,33?,34?,35?,36-,37+,39-,40-,41-,42+,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,54-,55-,56-,57-,58-,61-,62+,63-,64-,65+/m0/s1

InChIKey

OKRKTGCOBAQYMG-LMAQLKEUSA-N

Compound name

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-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-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 6478547