Molecule ID: 441289

IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a steroid ester in which a 5alpha-androstane skeleton is C-3alpha- and C-17beta-disubstituted with acetoxy groups and 2beta- and 16beta-disubstituted with 1-methylpiperidinium-1-yl groups. It is a non-depolarizing curare-mimetic muscle relaxant. It has a role as a muscle relaxant, a cholinergic antagonist and a nicotinic antagonist. It is a steroid ester and an acetate ester.

SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1

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

InChI: InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 6.6