Molecule ID: 138911118

IUPAC Name: methyl (1R,12S,13R,15S,20R)-12-[(1R)-1-acetyloxyethyl]-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an Aspidosperma alkaloid that is hoerhammericine in which the hydroxy group at position 19 has been converted to the corresponding acetate ester. Note the stereoconfiguration of the epoxy group is based on CHEBI:144374, and that of the 19-acetoxy group on the hydroxy group of CHEBI:144372. It is an acetate ester, an epoxide, an organic heterohexacyclic compound, a methyl ester, a secondary amino compound, a tertiary amino compound and an Aspidosperma alkaloid. It derives from a hoerhammericine. It is a conjugate base of a 19-O-acetylhoerhammericine(1+).

SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@H]4O[C@@H]4[C@@]([C@@H](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@@H1][O][C@@H1][Ring1][Ring1][C@@][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][=Branch2][C@H1][Ring1][=C][Ring1][P]

InChI: InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/t12-,17+,19+,21-,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 80.4 Ų
- LogP: 2.0