Molecule ID: 11765429

IUPAC Name: [(6E,8E,10E,16Z)-15,28-dihydroxy-5-methoxy-14,16-dimethyl-3,24-dioxo-22-thia-2,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),6,8,10,16,20(28),21(26)-heptaen-13-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate

Description: The molecule is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester.

SMILES: COC1/C=C/C=C/C=C/CC(OC(=O)C2(N=C(O)C3=CCCCC3)CC2)C(C)C(O)/C(C)=C\CCc2c(O)c(cc3c2SCC(O)=N3)N=C(O)C1

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

InChI: InChI=1S/C39H49N3O8S/c1-24-13-12-17-28-35(46)29(22-30-36(28)51-23-33(44)41-30)40-32(43)21-27(49-3)16-10-5-4-6-11-18-31(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,16,22,25,27,31,34,45-46H,7-9,12,15,17-21,23H2,1-3H3,(H,40,43)(H,41,44)(H,42,47)/b5-4+,11-6+,16-10+,24-13-

Molecular Properties:
- Polar Surface Area: 189.0 Ų
- LogP: 5.1