Secondary metabolite: Morelsin C Summary Molecular formula: C15H26O3
SMILES: OCC1=C2C[C@](C[C@@H]2[C@@H](CC[C@H]1CO)C)(C)CO InChI: InChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h10-12,16-18H,3-9H2,1-2H3/t10-,11+,12-,15-/m1/s1 InChIKey: OVEMDSHJDSVUAE-NWJSVONSSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names: morelsin c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 254.37 Log P RDKit 1.72 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 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 2 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 2
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