Molecule ID: 44559447

IUPAC Name: (12E,25Z)-5,16,21,32,36-pentabromo-4,17-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),14(37),15,17,20(36),21,23(35),30,33-dodecaene-11,26-dione

Description: The molecule is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.

SMILES: O/N=C1/Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)C/C(=N\O)C(O)=NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)CCN=C1O

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

InChI: InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: 9.5