Molecule ID: 86290047

IUPAC Name: (2R,3S)-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(4-imino-3-methyl-2-oxopyrimidin-1-yl)thiolan-2-yl]-3-hydroxypropanoic acid

Description: The molecule is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).

SMILES: CC(=O)N(O)CCC[C@H](N=C(O)[C@H](CCCN(O)C(C)=O)N=C(O)[C@@H](N)CCCN(O)C(C)=O)C(O)=N[C@@H](CO)C(O)=N[C@@H](C(=O)O)[C@H](O)[C@H]1S[C@@H](n2ccc(=N)n(C)c2=O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C36H59N11O17S/c1-17(49)45(62)12-5-8-20(37)30(55)39-21(9-6-13-46(63)18(2)50)31(56)40-22(10-7-14-47(64)19(3)51)32(57)41-23(16-48)33(58)42-25(35(59)60)26(52)29-27(53)28(54)34(65-29)44-15-11-24(38)43(4)36(44)61/h11,15,20-23,25-29,34,38,48,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,39,55)(H,40,56)(H,41,57)(H,42,58)(H,59,60)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 455.0 Ų
- LogP: -8.8