Molecule ID: 441351

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

Description: The molecule is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a neuromuscular agent and a muscle relaxant. It is an organic bromide salt and a quaternary ammonium salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.

SMILES: C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]

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

InChI: InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1

Molecular Properties:
- Polar Surface Area: 59.0 Ų
- LogP: nan