Molecule ID: 40806707

IUPAC Name: 2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

Description: The molecule is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.

SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(O)=NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O

SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring2][Ring2][C][C][C][=C][/C][=Branch2][Ring1][C][=N][/O][C][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]

InChI: InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18+/t20-,21-,22-,23-,25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 99.6 Ų
- LogP: 3.4