Secondary metabolite: Cyathin O Summary Molecular formula: C20H30O5
SMILES: OC[C@H]1[C@H]2C[C@H]3[C@@]([C@@]([C@@H]1O)(O2)O)(C)CC[C@@]1(C3=C(C(C)C)C(=O)C1)C InChI: InChI=1S/C20H30O5/c1-10(2)15-13(22)8-18(3)5-6-19(4)12(16(15)18)7-14-11(9-21)17(23)20(19,24)25-14/h10-12,14,17,21,23-24H,5-9H2,1-4H3/t11-,12+,14+,17+,18-,19+,20+/m0/s1 InChIKey: RXMGVFVRSKUGMN-CSWWXKIHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyathin o
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 350.45 Log P RDKit 1.79 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 25 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.35 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 17 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.85 Shape complexity RDKit 0.85 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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