Molecule ID: 442864

IUPAC Name: [(9S,13R,17R,19S)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate

Description: The molecule is a piperidine alkaloid that is lythranidine with the hydroxy group C-10 esterified into an acetate and a methylene bridge formed between the hydroxy at C-9 and the piperidine nitrogen. It derives from a lythranidine.

SMILES: COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)N3CO1

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

InChI: InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: 5.6