Molecule ID: 40720158

IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidin-1-ium]-16-ol

Description: The molecule is a secondary ammonium ion resulting from the protonation of the amino group of solasodine. The major species at pH 7.3. It has a role as an antineoplastic agent, an anticonvulsant, an antifungal agent, an antiinfective agent, an antioxidant, an antipyretic, an antispermatogenic agent and an apoptosis inducer. It is a conjugate acid of a solasodine.

SMILES: C[C@@H]1CC[C@@]2([NH2+]C1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

SELFIES: [C][C@@H1][C][C][C@@][Branch1][Branch1][NH2+1][C][Ring1][=Branch1][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][=Branch2][C]

InChI: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.1 Ų
- LogP: 5.4