Secondary metabolite: Hericirine Summary Molecular formula: C29H39NO
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC(=O)N1CCc1ccccc1)/C=C/[C@@H](C(C)C)C InChI: InChI=1S/C29H39NO/c1-20(2)21(3)11-12-22(4)25-13-14-26-24-19-28(31)30(27(24)15-17-29(25,26)5)18-16-23-9-7-6-8-10-23/h6-12,15,19-22,25-26H,13-14,16-18H2,1-5H3/b12-11+/t21-,22+,25+,26-,29+/m0/s1 InChIKey: KJDSEFLYDWGLDK-BAXVWPGLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: hericirine
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 417.64 Log P RDKit 6.8 Topological polar surface area (Å2 ) RDKit 20.31 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 29 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.17 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.55 Shape complexity RDKit 0.55 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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