Molecule ID: 50901145

IUPAC Name: [(2S,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-decanoyloxy-5-hydroxy-2-methyl-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate

Description: The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.

SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4O)O[C@H]2C)O[C@H]1C

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

InChI: InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)84-71(67(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(59(79)65(63)88-54(74)42-35-26-21-17-15-12-9-2)90-62-48(6)83-69-60(80)64(62)87-53(73)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-70-66(92-69)57(77)56(76)46(4)81-70/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+/m1/s1

Molecular Properties:
- Polar Surface Area: 280.0 Ų
- LogP: 14.7