Molecule ID: 443402

IUPAC Name: methyl (1R,12R,19R)-12-(1-acetyloxyethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+).

SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCC[C@@](C(C)OC(C)=O)(C1)[C@H]23

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

InChI: InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14?,21-,22-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 67.9 Ų
- LogP: 2.9