Molecule ID: 6444206

IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description: The molecule is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.

SMILES: CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1

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

InChI: InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1

Molecular Properties:
- Polar Surface Area: 270.0 Ų
- LogP: 7.0