Molecule ID: 162243

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

Description: The molecule is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine.

SMILES: C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C

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

InChI: InChI=1S/C26H47N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h19-24H,6-18H2,1-5H3/t19-,20+,21+,22-,23+,24+,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 3.2 Ų
- LogP: 8.9