Molecule ID: 70678770

IUPAC Name: (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R,23Z)-17-[(2R,4S,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

Description: The molecule is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles.

SMILES: CC[C@H]1C[C@]23OC(=O)/C(=C(\O)[C@@]4(CC)[C@@H]5CC[C@H](C)[C@H](O[C@H]6C[C@H](O)[C@H](NC(=O)c7[nH]c(Cl)cc7Cl)[C@@H](C)O6)[C@H]5C=C[C@H]4C/C=C/C/C(C)=C/[C@@]2(C)C=C1C(=O)O)C3=O

SELFIES: [C][C][C@H1][C][C@][O][C][=Branch1][C][=O][/C][=Branch2][#Branch1][O][=C][Branch1][C][\O][C@@][Branch1][Ring1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Cl][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][C@H1][Ring2][Ring1][#Branch2][C][=C][C@H1][Ring2][Ring1][S][C][/C][=C][/C][/C][Branch1][C][C][=C][/C@@][Ring2][Ring2][#C][Branch1][C][C][C][=C][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C][Ring2][Branch1][=Branch1][=O]

InChI: InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9+,22-19+,38-34-/t23-,24+,25-,26+,27-,29+,31-,33-,35+,37-,43-,44+,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: 8.5