Molecule ID: 9846431

IUPAC Name: (1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane

Description: The molecule is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.

SMILES: C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@@H]4CCCN5CC[C@@H](CC1)O[C@@H]45)O[C@@H]23

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

InChI: InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 24.9 Ų
- LogP: 7.4