Molecule ID: 52952634

IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate

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, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, an octanoic acid and a jalapinolic acid.

SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[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]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[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][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][O][O][C@@H1][C@@H1][Branch1][C][O][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][Ring2][Ring1][#C][O][C@H1][Ring2][Ring2][Ring2][C][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#C][O][C@H1][Ring2][Branch1][=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]

InChI: InChI=1S/C61H106O24/c1-10-13-15-16-18-22-27-31-40(63)80-55-54(85-57-46(69)44(67)41(64)33(5)73-57)50(83-58-48(71)51(43(66)35(7)74-58)81-56(72)32(4)12-3)37(9)77-61(55)82-49-36(8)76-60-53(47(49)70)79-39(62)30-26-23-20-17-19-21-25-29-38(28-24-14-11-2)78-59-52(84-60)45(68)42(65)34(6)75-59/h32-38,41-55,57-61,64-71H,10-31H2,1-9H3/t32-,33-,34+,35-,36-,37-,38-,41-,42-,43-,44+,45-,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-/m0/s1

Molecular Properties:
- Polar Surface Area: 333.0 Ų
- LogP: 7.2