Molecule ID: 443798

IUPAC Name: (1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

Description: The molecule is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is a trisaccharide derivative, an enone, a tetracenomycin, a polyphenol, an enol, an ether, a cyclic ketone and an aromatic ketone.

SMILES: CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12

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

InChI: InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-46,48-49,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1

Molecular Properties:
- Polar Surface Area: 278.0 Ų
- LogP: 1.6