Molecule ID: 70678764

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

Description: The molecule is an 18-membered cyclodepsipeptide having a 3-amino-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 primary arylamine, a member of phenols 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)c2O)[C@@H](C)OC(=O)[C@H](CC(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][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][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/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)/t19-,20+,21-,24-,25-,26-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 227.0 Ų
- LogP: 6.4