Molecule ID: 91828213

IUPAC Name: nan

Description: The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.

SMILES: CC(C)S[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(O)=N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(O)=N[C@@H](C)C(=O)N2C

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

InChI: InChI=1S/C55H66N10O14S2/c1-26(2)81-51-42-50(75)65(10)55(22-28(55)4)53(77)79-24-35(60-45(70)40-38(66)19-31-15-11-13-17-33(31)58-40)43(68)56-29(5)47(72)62(7)37(25-80-51)49(74)64(9)54(21-27(54)3)52(76)78-23-36(44(69)57-30(6)48(73)63(42)8)61-46(71)41-39(67)20-32-16-12-14-18-34(32)59-41/h11-20,26-30,35-37,42,51,66-67H,21-25H2,1-10H3,(H,56,68)(H,57,69)(H,60,70)(H,61,71)/t27-,28-,29-,30-,35+,36+,37-,42+,51-,54-,55-/m0/s1

Molecular Properties:
- Polar Surface Area: 367.0 Ų
- LogP: 4.7