Molecule ID: 121232676

IUPAC Name: [(1S,2S,5S,6S,7R,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

Description: The molecule is a sesquiterpene alkaloid that is isolated from the stem of Tripterygium regelii. It has a role as a plant metabolite. It is a sesquiterpene alkaloid, a benzoate ester, an organic heterotricyclic compound, an oxacycle, a bridged compound, a tertiary alcohol, a pyridine alkaloid and a dihydroagarofuran sesquiterpenoid. It derives from a nicotinic acid.

SMILES: CC1(C)O[C@]23[C@H](OC(=O)c4cccnc4)[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)O

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

InChI: InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27-,28-,33+,34+,35+/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 5.2