Molecule ID: 122198188

IUPAC Name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate

Description: The molecule is a dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C41H47NO19 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a member of furans, a macrocyclic lactone, an organic heteropentacyclic compound and a pyridine 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)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[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][C][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@@H1][Ring2][Ring2][P][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][Branch1][Branch1][C][C][O]

InChI: InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: 1.2