Molecule ID: 129626610

IUPAC Name: [(1R,2S,4S,5'R,6S,7S,8R,9R,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate

Description: The molecule is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.

SMILES: CC(=O)OC1C[C@@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C

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

InChI: InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,25?,26+,27+,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 67.8 Ų
- LogP: 5.8