Molecule ID: 70678686

IUPAC Name: 1-O-[(1R,3R,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5R,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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] 3-O-methyl 2-butylpropanedioate

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

SMILES: CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@H](O)[C@@H]2O[C@H]2[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)O[C@H]2C[C@H](OC)[C@H](OC)[C@H](C)O2)OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C1)C[C@H](O)[C@H]2O

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

InChI: InChI=1S/C59H104O23/c1-12-13-18-43(57(71)76-11)58(72)79-41-17-15-19-44(64)55-53(81-55)34(6)52(33(5)51(69)32(4)50(68)31(3)35(7)77-49-28-47(74-9)54(75-10)36(8)78-49)80-48(67)20-14-16-37(60)23-39(62)24-38(61)22-21-30(2)46(66)29-59(73)56(70)45(65)27-42(82-59)26-40(63)25-41/h14,20,30-47,49-56,60-66,68-70,73H,12-13,15-19,21-29H2,1-11H3/b20-14+/t30-,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,43?,44+,45+,46-,47+,49-,50+,51+,52-,53+,54-,55+,56-,59+/m1/s1

Molecular Properties:
- Polar Surface Area: 360.0 Ų
- LogP: 3.9