Molecule ID: 10533915

IUPAC Name: methyl 2-[(1S,2R,3R,4R,15R,16R,17R,18S,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-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, an acetate ester, a macrocyclic lactone, a member of pyridines, a sesquiterpene alkaloid and a methyl ester.

SMILES: COC(=O)CC1C(=O)CCC(C)C(=O)O[C@@H]2[C@@H]3[C@@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)c3cnccc3C(C)C(C)(O)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][C][=Branch1][C][=O][C][C][C][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][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][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][Ring2][C][Branch1][Branch2][C][O][C][Ring2][Branch1][=Branch1][=O][C@@H1][Ring2][Ring2][=C][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][N][Branch1][C][C][O]

InChI: InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3/t19?,20?,26?,30-,31-,32+,33-,34+,35-,36+,41+,42?,43+,44-,45+/m1/s1

Molecular Properties:
- Polar Surface Area: 316.0 Ų
- LogP: -0.1