Molecule ID: 70697761

IUPAC Name: (1S,3R,3'S,7R,9R,10S,15R,17R,18S,19S,21S,25S)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione

Description: The molecule is a triterpenoid that is a nortriterpenoid isolated from Schisandra lancifolia and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a triterpenoid, a gamma-lactone, an oxaspiro compound, a cyclic ether, a diol and an enol.

SMILES: C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6CCC3=C(O)[C@]3(O4)O[C@@]4(C[C@H](C)C(=O)O4)[C@@H]1[C@H]32

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

InChI: InChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14-,16-,17+,19-,20-,24-,25-,26-,27+,28-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 0.3