Molecule ID: 56833467

IUPAC Name: [(2S,3R,4R,5R,6S)-2-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,31-bis(hydroxymethyl)-12-methyl-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate

Description: The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. 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](OC(=O)[C@@H](C)[C@H](C)O)[C@H](O[C@H]2[C@@H]3O[C@H]4[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]5[C@H](OC[C@H]6O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]6OC(=O)[C@@H](C)CC)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](C)[C@@H](O)[C@@H]4O)O[C@H]1C

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

InChI: InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-54-47(75)44(72)39(28-67)86-63(54)82-30-41-51(91-59(79)32(6)14-3)53(92-60(80)33(7)15-4)49(77)62(88-41)94-52-45(73)40(29-68)87-66(95-55-46(74)43(71)36(10)83-64(55)85-38)57(52)96-65-56(93-61(81)34(8)35(9)69)48(76)50(37(11)84-65)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36+,37-,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65-,66-/m0/s1

Molecular Properties:
- Polar Surface Area: 426.0 Ų
- LogP: 5.0