Molecule ID: 46878414

IUPAC Name: (1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylate

Description: The molecule is the conjugate base of limonin 17-beta-D-glucoside arising from deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion, an epoxy monocarboxylic acid and a beta-D-glucoside. It is a conjugate base of a limonin 17-beta-D-glucoside.

SMILES: CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@](C)([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c4ccoc4)[C@@]4(O[C@@H]4C(=O)[O-])[C@]2(C)C(=O)C[C@@H]13

SELFIES: [C][C][Branch1][C][C][O][C@H1][C][C][=Branch1][C][=O][O][C][C@][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring1][S][C@@H1][Branch2][Ring1][Branch1][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][C][C][=C][O][C][=Ring1][Branch1][C@@][Branch1][#Branch2][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O-1][C@][Ring2][Ring1][=C][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring2][=N][Ring2][Ring2][Ring2]

InChI: InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 218.0 Ų
- LogP: 0.0