Secondary metabolite: Cyathatriol Summary Molecular formula: C20H32O3
SMILES: OCC1=C[C@H](O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C InChI: InChI=1S/C20H32O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-17,21-23H,5-8,10-11H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 InChIKey: YQGDZWWLYAMTAU-HPUSYDDDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyathatriol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 320.47 Log P RDKit 3.2 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 23 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.25 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 2 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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