Secondary metabolite: Sarcodonin I Summary Molecular formula: C20H28O4
SMILES: OC[C@H](C1=C2C3=CC=C(C[C@@H]([C@]3(C)CC[C@]2(CC1)CO)O)C=O)C InChI: InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3-4,11,13,17,21,23-24H,5-10,12H2,1-2H3/t13-,17+,19-,20-/m1/s1 InChIKey: LYWUSVMTERQURN-ISJOWMGUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: sarcodonin i
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 332.44 Log P RDKit 2.3 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 24 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.2 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 4 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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