Molecule ID: 71306376

IUPAC Name: [(2S)-2-[8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] 8-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

Description: The molecule is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.

SMILES: CC/C=C\CC1C(=O)C=CC1CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC1C=CC(=O)C1C/C=C\CC

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

InChI: InChI=1S/C51H80O17/c1-3-5-13-21-36-33(25-27-38(36)53)19-15-9-7-11-17-23-42(55)63-30-35(66-43(56)24-18-12-8-10-16-20-34-26-28-39(54)37(34)22-14-6-4-2)31-64-50-49(62)47(60)45(58)41(68-50)32-65-51-48(61)46(59)44(57)40(29-52)67-51/h5-6,13-14,25-28,33-37,40-41,44-52,57-62H,3-4,7-12,15-24,29-32H2,1-2H3/b13-5-,14-6-/t33?,34?,35-,36?,37?,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: 5.5