Molecule ID: 11679714

IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide

Description: The molecule is a member of the family of echinocandins that shows broad-spectrum in vitro activity against Aspergillus and Candida spp. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide and an aromatic ether.

SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)N[C@H]3CC(NCCN)CN=C(O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H](CO)N=C(O)[C@H]([C@H](O)Cc4ccc(O)cc4)N=C(O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)N=C3O)cc2)cc1

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

InChI: InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1

Molecular Properties:
- Polar Surface Area: 355.0 Ų
- LogP: 2.9