Molecule ID: 70678754

IUPAC Name: N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide

Description: The molecule is an 18-membered cyclodepsipeptide having a 3-formamido-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a member of phenols, a member of formamides and a member of benzamides.

SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N=CO)c2O)[C@@H](C)OC(=O)[C@H](C(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)N=C1O

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

InChI: InChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)/t19-,20+,21-,24-,25-,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: 5.9