Molecule ID: 50909825

IUPAC Name: 2-[(1S,3R,5Z,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid

Description: The molecule is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.

SMILES: O=C(O)CC1OC[C@H]2O[C@H]3C=C[C@H]4O[C@H]5[C@H](O)[C@H]6OCC=CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C/C=C\[C@@H]2O1

SELFIES: [O][=C][Branch1][C][O][C][C][O][C][C@H1][O][C@H1][C][=C][C@H1][O][C@H1][C@H1][Branch1][C][O][C@H1][O][C][C][=C][C][C@@H1][Ring1][#Branch1][O][C@@H1][Ring1][N][C][C@@H1][Ring1][S][O][C@@H1][Ring2][Ring1][Branch1][C][/C][=C][\C@@H1][Ring2][Ring1][O][O][Ring2][Ring1][#C]

InChI: InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/b6-3-/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 0.1