waixenicin A   Click here for help

GtoPdb Ligand ID: 6359

Compound class: Natural product
Comment: From the soft coral Sarcothelia edmondsoni. Note that CAS registry number 95230-65-2 relates to the 'flat' molecule with no stereochemistry indicated.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 88.13
Molecular weight 460.25
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)OCC(=CCC(C1=COC(C2C1CCC(=CCCC2=C)C)OC(=O)C)OC(=O)C)C
Isomeric SMILES CC(=O)OC/C(=C/C[C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CCC(=CCCC2=C)C)OC(=O)C)OC(=O)C)/C
InChI InChI=1S/C26H36O7/c1-16-8-7-9-18(3)25-22(12-10-16)23(15-31-26(25)33-21(6)29)24(32-20(5)28)13-11-17(2)14-30-19(4)27/h8,11,15,22,24-26H,3,7,9-10,12-14H2,1-2,4-6H3/b16-8-,17-11+/t22-,24+,25+,26-/m1/s1
InChI Key DCZJIZRGTZFSQY-JQIWXNGPSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2E,5S)-5-[(1R,4aS,11aR)-1-Acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-1,5-diyl diacetate
Database Links Click here for help
CAS Registry No. 95230-65-2
GtoPdb PubChem SID 178102977
PubChem CID 73755210
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UniChem Connectivity Search for chemical match using the InChIKey DCZJIZRGTZFSQY-JQIWXNGPSA-N