Molecule ID: 163659

IUPAC Name: (2S,3S)-2-[(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-3-[(1S,3S,4R)-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-7-methyl-3,4-dihydro-2H-anthracen-1-one

Description: The molecule is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite.

SMILES: CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(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(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1

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

InChI: InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1

Molecular Properties:
- Polar Surface Area: 358.0 Ų
- LogP: 0.6