Molecule ID: 5288076

IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione

Description: The molecule is an aminoglycoside, an anthracycline, a deoxy hexoside, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.

SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3cc4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)C[C@H](N)[C@@H]1O

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

InChI: InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 197.0 Ų
- LogP: 0.7