Molecule ID: 16401028

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

Description: The molecule is a diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. It has a role as a plant metabolite. It is a diterpene alkaloid, a triol, a diether, a bridged compound, a tertiary amino compound, a tertiary alcohol, a secondary alcohol and an organic heteropolycyclic compound. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@]34C1[C@H](C[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][C][O][C@][C][Ring1][N][C@H1][Branch1][#Branch1][C][C@H1][Ring1][=N][Ring1][Branch1][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][=C][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O]

InChI: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.4 Ų
- LogP: 0.4