Secondary metabolite: Cyatha-3,12-diene Summary Molecular formula: C20H32
SMILES: CC1=CC[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C InChI: InChI=1S/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,14,17H,6-7,9-13H2,1-5H3/t17-,19-,20-/m1/s1 InChIKey: HYUVPCPBEOBIGN-MISYRCLQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyatha-3,12-diene
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 272.48 Log P RDKit 6.29 Topological polar surface area (Å2 ) RDKit 0 Number of hydrogen bond acceptors RDKit 0 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 20 Number of heteroatoms RDKit 0 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.15 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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