Molecule ID: 71627148

IUPAC Name: (8E,12E,25E)-4,16,21,31,36-pentabromo-17,32-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),8,14(37),15,17,20(36),21,23(35),30,33-tridecaene-11,26-dione

Description: The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and 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)CC(=N\O)/C(O)=N\C=C\c2ccc(Br)c(c2)Oc2ccc(c(Br)c2O)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][=C][Branch1][C][Br][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][N][=C][Ring2][Ring2][S][O]

InChI: InChI=1S/C34H25Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-5,7,9-11,14-15,44-45,48-49H,6,8,12-13H2,(H,40,46)(H,41,47)/b7-5+,42-24+,43-25+

Molecular Properties:
- Polar Surface Area: 182.0 Ų
- LogP: 9.6