Molecule ID: 52952426

IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(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]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate

Description: The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative and a dodecanoate ester. It derives from an isobutyric acid, a dodecanoic acid, a trans-cinnamic acid and a jalapinolic acid.

SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C71H114O25/c1-10-12-14-15-16-17-20-23-31-37-49(73)91-65-64(96-67-55(79)53(77)51(75)41(5)83-67)60(93-68-56(80)61(58(43(7)85-68)92-66(82)40(3)4)90-50(74)39-38-46-32-27-25-28-33-46)45(9)87-71(65)94-59-44(8)86-69-57(81)62(59)89-48(72)36-30-24-21-18-19-22-29-35-47(34-26-13-11-2)88-70-63(95-69)54(78)52(76)42(6)84-70/h25,27-28,32-33,38-45,47,51-65,67-71,75-81H,10-24,26,29-31,34-37H2,1-9H3/b39-38+/t41-,42+,43-,44-,45-,47-,51-,52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,67-,68-,69-,70-,71-/m0/s1

Molecular Properties:
- Polar Surface Area: 339.0 Ų
- LogP: 10.5