Molecule ID: 56833555

IUPAC Name: [(2S,3R,4R,5S,6S)-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5R,6S,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,31-bis(hydroxymethyl)-24-methyl-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)-2-methylbutanoate

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

SMILES: C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H]4O[C@H]5[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]6[C@H](O[C@H]3[C@H](O)[C@@H](CO)O4)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](C)[C@@H](O)[C@@H]5O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][#Branch1][Ring2][O][C@H1][C@@H1][O][C@H1][C@H1][Branch2][Branch1][=N][O][C@@H1][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Ring1][Ring1][O][C@H1][Ring2][Ring1][N][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring1][P][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][P][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O][C@@H1][Ring2][Branch1][#Branch2][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C62H104O32/c1-8-11-17-20-31-21-18-15-13-12-14-16-19-22-36(67)87-51-44(75)40(71)33(24-64)84-60(51)92-49-41(72)34(25-65)85-62(93-52-43(74)37(68)29(6)80-59(52)82-31)54(49)94-61-53(89-56(79)28(5)10-3)48(38(69)30(7)81-61)91-58-46(77)50(88-55(78)27(4)9-2)47(35(26-66)86-58)90-57-45(76)42(73)39(70)32(23-63)83-57/h9,28-35,37-54,57-66,68-77H,8,10-26H2,1-7H3/b27-9+/t28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53+,54+,57-,58-,59-,60-,61-,62-/m0/s1

Molecular Properties:
- Polar Surface Area: 473.0 Ų
- LogP: 0.6