Molecule ID: 71306375

IUPAC Name: [(2S)-2-[6-[4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-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 A 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)CCCCCC1C=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][=Branch1][C][=O][C][Ring1][=Branch1][C][/C][=C][\C][C]

InChI: InChI=1S/C49H76O17/c1-3-5-11-19-34-31(23-25-36(34)51)17-13-8-7-9-15-21-40(53)61-28-33(64-41(54)22-16-10-14-18-32-24-26-37(52)35(32)20-12-6-4-2)29-62-48-47(60)45(58)43(56)39(66-48)30-63-49-46(59)44(57)42(55)38(27-50)65-49/h5-6,11-12,23-26,31-35,38-39,42-50,55-60H,3-4,7-10,13-22,27-30H2,1-2H3/b11-5-,12-6-/t31?,32?,33-,34?,35?,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: 4.4