Maesasaponin iv3

Structural Information

Molecular Formula

C₆₂H₁₀₀O₂₇

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

InChI

InChI=1S/C62H100O27/c1-12-25(3)50(77)88-48-49(84-35(67)13-2)62-32(20-56(48,5)6)61(89-55(62)78)19-15-31-58(9)17-16-34(57(7,8)30(58)14-18-59(31,10)60(61,11)21-33(62)66)83-54-47(87-52-44(76)41(73)37(69)27(22-63)80-52)45(39(71)29(24-65)82-54)85-53-46(42(74)38(70)28(23-64)81-53)86-51-43(75)40(72)36(68)26(4)79-51/h12,26-34,36-49,51-55,63-66,68-76,78H,13-24H2,1-11H3/b25-12+/t26-,27+,28+,29+,30?,31?,32?,33+,34-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49-,51-,52-,53-,54-,55-,58-,59+,60-,61-,62+/m0/s1

InChIKey

BPSQMOBGGMIVRV-NTAVXQANSA-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-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 6478542