Maesasaponin vi2

Structural Information

Molecular Formula

C₆₄H₁₀₂O₂₇

SMILES

C/C=C(\C)/C(=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/C64H102O27/c1-13-26(3)51(78)89-49-50(90-52(79)27(4)14-2)64-34(21-58(49,6)7)63(91-57(64)80)20-16-33-60(10)18-17-36(59(8,9)32(60)15-19-61(33,11)62(63,12)22-35(64)68)85-56-48(88-54-45(77)42(74)38(70)29(23-65)82-54)46(40(72)31(25-67)84-56)86-55-47(43(75)39(71)30(24-66)83-55)87-53-44(76)41(73)37(69)28(5)81-53/h13-14,28-50,53-57,65-77,80H,15-25H2,1-12H3/b26-13+,27-14+/t28-,29+,30+,31+,32?,33?,34?,35+,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,53-,54-,55-,56-,57-,60-,61+,62-,63-,64+/m0/s1

InChIKey

UPXWULXSKTWDOI-USUIYBIQSA-N

Compound name

[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-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-22-[(E)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate

Related CIDs

• CID 6478544