Molecule ID: 138756169

IUPAC Name: (Z)-17-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyoctadec-9-enoate

Description: The molecule is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][Ring2][O][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O]

InChI: InChI=1S/C34H58O15/c1-21(17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)38)46-34-32(30(42)28(40)25(48-34)20-45-23(3)36)49-33-31(43)29(41)27(39)24(47-33)19-44-22(2)35/h4-5,21,24-25,27-34,39-43H,6-20H2,1-3H3,(H,37,38)/p-1/b5-4-/t21?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: 3.1