Molecule ID: 50909824

IUPAC Name: 2-[(1R,3S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,24S)-10,11-dihydroxy-6,7,12,17-tetramethylspiro[4,9,14,20,22,25-hexaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]acetic acid

Description: The molecule is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.

SMILES: C[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@]4(O)O[C@]5(CCCO5)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@H]2COC(CC(=O)O)O[C@@H]2C1

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

InChI: InChI=1S/C28H44O11/c1-13-8-17-19(35-21-12-33-23(11-22(29)30)36-18(21)9-13)10-20-24(37-17)15(3)25(31)28(32)26(38-20)14(2)16(4)27(39-28)6-5-7-34-27/h13-21,23-26,31-32H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15-,16+,17+,18-,19-,20+,21+,23?,24-,25+,26-,27-,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 1.6