Molecule ID: 72551426

IUPAC Name: (1R,2S,5S,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

Description: The molecule is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.

SMILES: C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)C(=O)O[C@@]35C

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

InChI: InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -0.8