Molecule ID: 70678667

IUPAC Name: (10S)-10-[(9S)-3-carboxy-2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Description: The molecule is a disaccharide derivative that is adxanthromycin A in which the galactosyl moiety has an additional alpha-D-galactosyl residue attached at position 4. It is isolated from the fermentation broth of Streptomyces. It has a role as a metabolite and an antimicrobial agent. It is an organic peroxide, a member of anthracenes, a dicarboxylic acid, a member of phenols, a glycoside and a disaccharide derivative.

SMILES: Cc1ccc2c(c1O)C(=O)c1c(cc(O)c(C(=O)O)c1C)[C@]2(C)OO[C@@]1(C)c2cc(O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(C(=O)O)c(C)c2C(=O)c2c1ccc(C)c2O

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

InChI: InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)/t25-,26-,35+,38+,39-,40-,41-,42+,45+,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 366.0 Ų
- LogP: 2.7