Secondary metabolite: Hypsiziprenol-AA14 Summary Molecular formula: C70H136O13
SMILES: C=CC(CC/C=C(/CCC(C(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCCC(CCC=C(C)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)(O)C)O)C)(O)C InChI: InChI=1S/C70H136O13/c1-17-59(5,72)34-19-31-57(4)32-33-58(71)70(16,83)55-29-54-69(15,82)53-28-52-68(14,81)51-27-50-67(13,80)49-26-48-66(12,79)47-25-46-65(11,78)45-24-44-64(10,77)43-23-42-63(9,76)41-22-40-62(8,75)39-21-38-61(7,74)37-20-36-60(6,73)35-18-30-56(2)3/h17,30-31,58,71-83H,1,18-29,32-55H2,2-16H3/b57-31+ InChIKey: BKNRTVSTQAFBDO-PHZVCHTISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Polyterpenoids
Synonymous chemical names: hypsiziprenol-aa14
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 1185.85 Log P RDKit 13.5 Topological polar surface area (Å2 ) RDKit 262.99 Number of hydrogen bond acceptors RDKit 13 Number of hydrogen bond donors RDKit 13 Number of carbon atoms RDKit 70 Number of heavy atoms RDKit 83 Number of heteroatoms RDKit 13 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 13 Stereochemical complexity RDKit 0.19 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 64 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.91 Shape complexity RDKit 0.91 Number of rotatable bonds SwissADME 51 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
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