Molecule ID: 70697856

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,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate

Description: The molecule is an aureolic acid that consists of tetrasaccharide 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 a carbotricyclic compound, a dideoxyhexose derivative, a carbohydrate-containing antibiotic, an aureolic acid 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]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[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][P][O][C@H1][C][C@@H1][Branch2][Branch1][=C][O][C@H1][C][C@@H1][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@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring2][Ring2][#Branch1][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][=C]

InChI: InChI=1S/C62H92O28/c1-12-22(2)47-36(85-43-18-37(53(70)26(6)80-43)86-41-16-34(65)51(68)24(4)78-41)15-32-13-31-14-33(61(77-11)59(76)50(67)23(3)63)62(58(75)49(31)57(74)48(32)56(47)73)90-46-20-39(55(72)28(8)82-46)88-45-21-40(60(29(9)83-45)84-30(10)64)89-44-19-38(54(71)27(7)81-44)87-42-17-35(66)52(69)25(5)79-42/h13,15,22-29,33-35,37-46,50-55,60-63,65-74H,12,14,16-21H2,1-11H3/t22?,23?,24-,25-,26-,27-,28-,29-,33-,34-,35-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,50?,51-,52-,53-,54-,55-,60+,61?,62-/m1/s1

Molecular Properties:
- Polar Surface Area: 403.0 Ų
- LogP: 2.2