Molecule ID: 11115550

IUPAC Name: [(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate

Description: The molecule is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.

SMILES: C/C=C/[C@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(=N)O)[C@@H](C)O2)[C@@H]1C

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

InChI: InChI=1S/C46H75NO13/c1-13-16-34-28(7)36(58-39-22-33(48)44(31(10)56-39)60-46(47)53)23-37(57-34)29(8)42(51)30(9)43-35(54-11)18-15-17-24(3)19-26(5)40(49)32(14-2)41(50)27(6)20-25(4)21-38(55-12)45(52)59-43/h13,15-18,20-21,26-37,39-44,48-51H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,38-21-/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35+,36-,37-,39+,40+,41-,42+,43-,44-/m1/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: 6.2