Molecule ID: 70697904

IUPAC Name: (2E,4E,6E,10E,13S,14S,15R,16E,18E,20E,22E,24E,26E,33R,35S,36E,39S,41R,43S,44E,47R,49S,50E,53R,55S)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-sulfooxyoctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Description: The molecule is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is a polyene antibiotic, a primary amino compound, an amino acid and an organic sulfate.

SMILES: C/C(=C\C=C\C=C\CC/C=C/C(C)[C@H](O)[C@@H](C)[C@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/CC(OS(=O)(=O)O)C(C)C(=O)C[C@H](O)C[C@H](O)/C=C/C[C@H](O)C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@H](O)/C=C/C[C@@H](O)C[C@@H](O)CCCN)C(=O)O

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

InChI: InChI=1S/C62H97NO18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(76)77)61(75)48(4)58(73)36-21-17-13-8-6-5-7-9-14-18-22-37-60(81-82(78,79)80)47(3)59(74)44-57(72)43-54(69)34-25-33-53(68)42-56(71)41-52(67)32-24-31-50(65)39-49(64)29-23-30-51(66)40-55(70)35-26-38-63/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,64-73,75H,11,15,26,30-31,33,35,37-44,63H2,1-4H3,(H,76,77)(H,78,79,80)/b7-5+,8-6+,12-10+,14-9+,17-13+,20-16+,22-18+,27-19+,29-23+,32-24+,34-25+,36-21+,46-28+/t45?,47?,48-,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?,61-/m0/s1

Molecular Properties:
- Polar Surface Area: 375.0 Ų
- LogP: 2.3