Secondary metabolite: Ganocapensin B Summary Molecular formula: C21H28O5
SMILES: C/C/1=C/CC/C(=C/Cc2c(OC([C@@H](CC1)O)(C)C)ccc(c2)O)/C(=O)O InChI: InChI=1S/C21H28O5/c1-14-5-4-6-15(20(24)25)8-9-16-13-17(22)10-11-18(16)26-21(2,3)19(23)12-7-14/h5,8,10-11,13,19,22-23H,4,6-7,9,12H2,1-3H3,(H,24,25)/b14-5-,15-8-/t19-/m1/s1 InChIKey: LIVMTRFKKMBYGG-QVLUEJROSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Ethers
Synonymous chemical names: ganocapensin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 360.45 Log P RDKit 3.98 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.05 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.48 Shape complexity RDKit 0.48 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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