Molecule ID: 99207

IUPAC Name: methyl (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Description: The molecule is a carboxylic ester that is the methyl ester of (1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It is a tetracenomycin, a polyphenol, a carbopolycyclic compound, a member of tetracenequinones and a methyl ester.

SMILES: CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O

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

InChI: InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 2.7