Molecule ID: 10581718

IUPAC Name: methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21S,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-34-hydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-24-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate

Description: The molecule is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, a sesquiterpene alkaloid, a macrocyclic lactone, an acetate ester, a member of pyridines and a methyl ester.

SMILES: COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cccnc3[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(COC1=O)[C@@H]2OC(C)=O)[C@]5(C)O

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

InChI: InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32-37,57H,13-14,16-18H2,1-10H3/t19-,20+,21-,27+,30+,32+,33-,34+,35-,36+,37-,42-,43-,44+,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 296.0 Ų
- LogP: 0.9