Molecule ID: 441714

IUPAC Name: (1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol

Description: The molecule is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O

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

InChI: InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: -0.6