Molecule ID: 441728

IUPAC Name: [(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

Description: The molecule is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane.

SMILES: CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24

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

InChI: InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 0.6