Molecule ID: 70697770

IUPAC Name: [(2R,3S,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2R,3R)-7-butan-2-yl-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Description: The molecule is an aureolic acid that consists of trisaccharide and disaccharide moieties attached to the tricyclic aglycone. Isolated from Actinoplanes durhamensis, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aureolic acid, a carbohydrate-containing antibiotic, a carbotricyclic compound, a dideoxyhexose derivative and an acetate ester.

SMILES: CCC(C)c1c(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)cc2cc3c(c(O)c2c1O)C(=O)[C@H](O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@@H](OC(C)=O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@@H](C(OC)C(=O)C(O)C(C)O)C3

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

InChI: InChI=1S/C56H82O25/c1-11-20(2)42-33(77-39-17-34(48(64)24(6)73-39)78-37-15-31(59)46(62)22(4)71-37)14-29-12-28-13-30(55(70-10)53(69)45(61)21(3)57)56(52(68)44(28)51(67)43(29)50(42)66)81-41-18-35(49(65)25(7)74-41)79-40-19-36(54(26(8)75-40)76-27(9)58)80-38-16-32(60)47(63)23(5)72-38/h12,14,20-26,30-32,34-41,45-49,54-57,59-67H,11,13,15-19H2,1-10H3/t20?,21?,22-,23-,24-,25-,26-,30-,31-,32-,34-,35-,36-,37+,38+,39+,40+,41+,45?,46-,47-,48-,49-,54+,55?,56-/m1/s1

Molecular Properties:
- Polar Surface Area: 364.0 Ų
- LogP: 2.3