Molecule ID: 86290045

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-(3-methyl-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]-3-hydroxypropanoic acid

Description: The molecule is a member of the class of desferrialbomycins in which the pyrimidone moiety is substituted by an oxo group at position 4. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta1. It is a conjugate acid of a desferrialbomycin delta1(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(=O)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][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][C][O][C@H1][Ring1][#C][O]

InChI: InChI=1S/C36H58N10O18S/c1-17(48)44(62)12-5-8-20(37)30(55)38-21(9-6-13-45(63)18(2)49)31(56)39-22(10-7-14-46(64)19(3)50)32(57)40-23(16-47)33(58)41-25(35(59)60)26(52)29-27(53)28(54)34(65-29)43-15-11-24(51)42(4)36(43)61/h11,15,20-23,25-29,34,47,52-54,62-64H,5-10,12-14,16,37H2,1-4H3,(H,38,55)(H,39,56)(H,40,57)(H,41,58)(H,59,60)/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 448.0 Ų
- LogP: -8.8