Molecule ID: 24180439

IUPAC Name: [(6E,8E,10E,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate

Description: The molecule is a 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a secondary alcohol, a carboxylic ester, an ether, a lactam, a macrocycle, an aryl sulfide and a member of hydroquinones.

SMILES: COC1/C=C/C=C/C=C/CC(OC(=O)C(C)N=C(O)C2CCCCC2)C(C)C(O)/C(C)=C\CCc2cc(O)c(SC)c(c2O)N=C(O)C1

SELFIES: [C][O][C][/C][=C][/C][=C][/C][=C][/C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][O][/C][Branch1][C][C][=C][\C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][S][C][C][=Branch1][Branch1][=C][Ring1][=Branch2][O][N][=C][Branch1][C][O][C][Ring2][Ring2][=C]

InChI: InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41)/b7-6+,13-8+,19-12+,23-15-

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 6.0