Molecule ID: 5464391

IUPAC Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Description: The molecule is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine.

SMILES: CN[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2c3cc(C)c(C(O)=N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C

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

InChI: InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/t11-,12-,24+,27+,30+,31-,32+,35+/m1/s1

Molecular Properties:
- Polar Surface Area: 262.0 Ų
- LogP: -0.4