Molecule ID: 25129429

IUPAC Name: (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid

Description: The molecule is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.

SMILES: CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O[C@H]([C@H](C)[C@H](O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)/C=C(\C)CCC(=O)O)C[C@H](O)CCC1

SELFIES: [C][O][C@@H1][C][/C][=C][\C][=C][\C][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring2][=Branch2][C@H1][Branch1][C][C][C@H1][Branch1][C][O][/C][=C][Branch1][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C][C][C][Ring2][Branch1][#Branch2]

InChI: InChI=1S/C49H76O11/c1-34(22-17-13-11-9-8-10-12-14-19-24-40(50)30-35(2)28-29-46(54)55)31-43(52)37(4)45-32-41(51)25-21-27-42(59-7)26-20-16-15-18-23-36(3)48(57)39(6)49(58)38(5)44(53)33-47(56)60-45/h8-20,22,30-31,36-45,48-53,57-58H,21,23-29,32-33H2,1-7H3,(H,54,55)/b9-8+,12-10+,13-11+,18-15+,19-14+,20-16-,22-17+,34-31+,35-30+/t36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,48+,49-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 8.3