Molecule ID: 101298717

IUPAC Name: [(1S,3R,4S,5S,6R,8R,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate

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. It is a sophorolipid and a lactone.

SMILES: CC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O

SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@H1][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][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][#C][O][C@@H1][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][O][C@@H1][Ring1][=C][C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21?,24-,25-,27-,28+,29-,30-,31-,32-,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 3.4