Molecule ID: 44587217

IUPAC Name: N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide

Description: The molecule is a steroid alkaloid that is 5alpha-pregn-2-ene-4-one substituted by a N-formylamino group at position 3 and a N,N-dimethylamino group at position 20. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and an enone. It derives from a hydride of a 5alpha-pregnane.

SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(N=CO)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C

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

InChI: InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 49.4 Ų
- LogP: 5.0