Molecule ID: 70678725

IUPAC Name: (5S,6R)-7,9-dibromo-N-[4-[[(5R,6S,7R)-7,9-dibromo-6-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,9-diene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Description: The molecule is an alklaoid obtained from the marine sponge Aplysinella. It has a role as an antineoplastic agent and a marine metabolite. It is a spiro compound, an alpha-bromoketone, an alkaloid, a secondary alcohol, an ether, a methylium and a monocarboxylic acid amide. It derives from a N-substituted putrescine.

SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@@]3(C=C(Br)C(=O)[C@H](Br)[C@H]3O)C1)=NO2

SELFIES: [C][O][C][=C][Branch1][C][Br][C@H1][Branch1][C][O][C@@][Branch1][=Branch1][C][=C][Ring1][Branch2][Br][C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][=N][O][C@@][Branch2][Ring1][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C@H1][Branch1][C][Br][C@H1][Ring1][=Branch2][O][C][Ring1][=C][=N][O][Ring2][Ring1][S]

InChI: InChI=1S/C23H24Br4N4O8/c1-37-17-11(25)7-23(19(34)15(17)27)9-13(31-39-23)21(36)29-5-3-2-4-28-20(35)12-8-22(38-30-12)6-10(24)16(32)14(26)18(22)33/h6-7,14,18-19,33-34H,2-5,8-9H2,1H3,(H,28,35)(H,29,36)/t14-,18+,19-,22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: 1.1