Molecule ID: 50909823

IUPAC Name: 2-[(1R,3S,4'S,5R,10S,12R,14R,16S,18R,19S,20S,21S,23R,24S,25S,26R,28S)-4',20-dihydroxy-10,14,19,24,25-pentamethylspiro[2,6,8,11,17,22,27-heptaoxahexacyclo[14.13.0.03,12.05,10.018,28.021,26]nonacosane-23,2'-oxolane]-7-yl]acetic acid

Description: The molecule is a polycyclic ether comprising a linear sequence of sequence of six 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@@H]4O[C@]5(C[C@H](O)CO5)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3OC(CC(=O)O)OC[C@]3(C)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@@H1][O][C@][Branch1][#Branch2][C][C@H1][Branch1][C][O][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][C@H1][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][C@][Ring1][#Branch2][Branch1][C][C][O][C@@H1][Ring1][#C][C][Ring2][Ring2][O]

InChI: InChI=1S/C32H50O12/c1-14-6-19-20(39-21-9-24-31(5,43-22(21)7-14)13-37-26(42-24)10-25(34)35)8-23-28(40-19)16(3)27(36)30-29(41-23)15(2)17(4)32(44-30)11-18(33)12-38-32/h14-24,26-30,33,36H,6-13H2,1-5H3,(H,34,35)/t14-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26?,27+,28-,29-,30+,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 1.7