Molecule ID: 11320774

IUPAC Name: 3-[[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-[(2R,4S,5R,6S)-5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl]oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid

Description: The molecule is a 32-membered macrolide antibiotic isolated from the fermentation broth of Nocardia brasiliensis. It exhibits antifungal and immunosuppressive activity. It has a role as a metabolite, an immunosuppressive agent and an antifungal agent. It is a macrolide antibiotic, a malonate ester, a deoxy hexoside and an epoxide.

SMILES: CCCCC(=O)O[C@H]1C[C@H](O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]3(O)O[C@H](C[C@@H](O)C[C@H](OC(=O)CC(=O)O)CCC[C@H](O)[C@@H]4O[C@H]4[C@@H]2C)C[C@H](O)[C@H]3O)O[C@@H](C)[C@H]1O

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

InChI: InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/b17-11+/t28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42+,43-,44+,49-,50+,51+,52-,53-,54+,55+,56-,57+/m1/s1

Molecular Properties:
- Polar Surface Area: 399.0 Ų
- LogP: 2.4