Molecule ID: 11966097

IUPAC Name: [(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate

Description: The molecule is a 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from Streptomyces sp. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antimicrobial agent and an apoptosis inducer. It is a lactam, a member of hydroquinones, a macrocycle, a secondary alcohol, an ether and a cyclopropanecarboxylate ester.

SMILES: CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(N=C(O)C3=CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)N=C(O)C1

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

InChI: InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4+,11-6+,17-10+,24-13-/t25-,29-,31-,33-/m0/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 5.3