Secondary metabolite: Cyathin N Summary Molecular formula: C20H28O5
SMILES: OCC1=CC=C2[C@@]([C@H]([C@@H]1O)O)(C)CC[C@@]1(C2=C(C(C)C)C(=O)[C@@H]1O)C InChI: InChI=1S/C20H28O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5-6,10,15,17-18,21-22,24-25H,7-9H2,1-4H3/t15-,17+,18+,19-,20-/m1/s1 InChIKey: BACAPWYIFVJCTR-DABHTEOTSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: cyathin n
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 348.44 Log P RDKit 1.27 Topological polar surface area (Å2 ) RDKit 97.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 4 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 5 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.65 Shape complexity RDKit 0.65 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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