Molecule ID: 86289449

IUPAC Name: (1R,2R)-2-ethyl-2,7-dihydroxy-1-methoxycarbonyl-4,6,11-trioxo-1,3-dihydrotetracen-5-olate

Description: The molecule is a phenolate anion obtained by deprotonation of 5-hydroxy group of aklaviketone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aklaviketone.

SMILES: CC[C@@]1(O)CC(=O)c2c(cc3c(c2O)C(=O)c2c([O-])cccc2C3=O)[C@H]1C(=O)OC

SELFIES: [C][C][C@@][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/p-1/t17-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 3.3