Molecule ID: 86289396

IUPAC Name: [(2R)-1-[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium

Description: The molecule is a boron-containing macrolide antibiotic that is isolated from Streptomyces antibioticus. It has a role as an antibacterial agent, an anti-HIV agent and a bacterial metabolite. It is a zwitterion, an organoboron compound, a macrolide antibiotic, an oxaspiro compound and a macrodiolide.

SMILES: CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1C/C=C\CC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24O[C@@H](C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)[C@@H]3O2)[C@@H](C)O1)O4

SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@@H1][C][/C][=C][\C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@][Branch1][Ring2][O][Ring1][#Branch1][O][B-1][O][C@@H1][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch2][C@@][Branch2][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C][C@@H1][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][#C][O][Ring2][Ring1][=N][C@@H1][Branch1][C][C][O][Ring1][O][O][Ring2][Ring1][P]

InChI: InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37+,38+,44+,45+,46?/m1/s1

Molecular Properties:
- Polar Surface Area: 212.0 Ų
- LogP: nan