Molecule ID: 23724539

IUPAC Name: (1R,2R)-2-[(2R,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid

Description: The molecule is a macrolide that is isolated from several Streptomyces species and displays antibiotic, antineoplastic and antimalarial properties. It has a role as a bacterial metabolite, an antimicrobial agent, an antifungal agent, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is a macrolide, a monocarboxylic acid, a secondary alcohol, a diol and an aliphatic nitrile.

SMILES: C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1

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

InChI: InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 5.6