Molecule ID: 25016412

IUPAC Name: (3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine

Description: The molecule is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane.

SMILES: C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C

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

InChI: InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 6.5 Ų
- LogP: 5.1