Molecule ID: 10439859

IUPAC Name: [(4Z,10E,12E,14E)-6,28-dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-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 17, which is obtained from Streptomyces sp. TC-1190. It 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 a member of phenols, a secondary alcohol, an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound 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\CCc2cc3c(c(c2O)N=C(O)C1)SCC(O)=N3

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][C][=C][Branch1][P][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][N][=C][Branch1][C][O][C][Ring2][Ring2][N][S][C][C][Branch1][C][O][=N][Ring1][=C]

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

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