Molecule ID: 50909869

IUPAC Name: (1R,3S,3'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-(hydroxymethyl)-6,7,12,17,21-pentamethylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,5'-oxolane]-3',11,22-triol

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.

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](O)[C@](C)(CO)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][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][C][Ring2][Ring2][=Branch1]

InChI: InChI=1S/C29H48O10/c1-13-6-18-19(35-20-9-23(32)28(5,12-30)38-21(20)7-13)8-22-25(36-18)15(3)24(33)27-26(37-22)14(2)16(4)29(39-27)10-17(31)11-34-29/h13-27,30-33H,6-12H2,1-5H3/t13-,14+,15+,16+,17+,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 1.7