Molecule ID: 637040

IUPAC Name: (6S,9R,15S,18R)-9,18-dibenzyl-6,15-bis[(2R)-butan-2-yl]-4,13-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone

Description: The molecule is a cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has a role as a metabolite, an antimycobacterial drug and an antimalarial. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC[C@@H](C)[C@@H]1N=C(O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)N=C(O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C1=O

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

InChI: InChI=1S/C36H48N4O8/c1-7-23(3)31-35(45)39(5)21-29(41)48-28(20-26-17-13-10-14-18-26)34(44)38-32(24(4)8-2)36(46)40(6)22-30(42)47-27(33(43)37-31)19-25-15-11-9-12-16-25/h9-18,23-24,27-28,31-32H,7-8,19-22H2,1-6H3,(H,37,43)(H,38,44)/t23-,24-,27-,28-,31+,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 5.0