Molecule ID: 101018697

IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

Description: The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.

SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O

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

InChI: InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)24-27(50-19(5)40)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15-,16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -0.1