Molecule ID: 56833466

IUPAC Name: [(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]oxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

Description: The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a resin glycoside, a tetrasaccharide derivative and a macrocyclic lactone. It derives from a jalapinolic acid.

SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O1)O[C@H](C)[C@@H](O)[C@@H]4O)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC

SELFIES: [C][C][C][C][C][C@H1][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch1][O][C@H1][C@H1][Branch1][Branch1][O][Ring2][Ring1][N][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][S][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C]

InChI: InChI=1S/C50H86O23/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(54)68-43-39(69-45(61)24(3)9-2)35(57)30(22-51)66-49(43)71-40-36(58)31(23-52)67-50(72-42-38(60)34(56)27(6)63-47(42)65-29)44(40)73-48-41(37(59)33(55)28(7)64-48)70-46(62)25(4)26(5)53/h24-31,33-44,47-53,55-60H,8-23H2,1-7H3/t24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1

Molecular Properties:
- Polar Surface Area: 335.0 Ų
- LogP: 3.4