xestospongin C   Click here for help

GtoPdb Ligand ID: 4344

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 24.94
Molecular weight 446.39
XLogP 7.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1CCCC2CCCN3C2OC(CCCCCCC2C4OC(CC1)CCN4CCC2)CC3
Isomeric SMILES C1CCC[C@@H]2CCCN3[C@@H]2O[C@@H](CCCCCC[C@@H]2[C@H]4O[C@@H](CC1)CCN4CCC2)CC3
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+/m0/s1
InChI Key PQYOPBRFUUEHRC-MUJQFDPKSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(1R,8S,10R,15S,22S,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.2^{8,11}.0^{10,15}.0^{25,29}]dotriacontane
Database Links Click here for help
CAS Registry No. 88903-69-9 (source: Scifinder)
GtoPdb PubChem SID 178101161
PubChem CID 5311502
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