Secondary metabolite: Agariblazeispirol C Summary Molecular formula: C25H32O3
SMILES: COc1ccc2c(c1C)C=C[C@]13[C@]2(C)CCC3=C(C(=O)[C@H]1[C@@H](C(O)(C)C)C)C InChI: InChI=1S/C25H32O3/c1-14-17-10-13-25-18(15(2)22(26)21(25)16(3)23(4,5)27)11-12-24(25,6)19(17)8-9-20(14)28-7/h8-10,13,16,21,27H,11-12H2,1-7H3/t16-,21+,24+,25+/m0/s1 InChIKey: KEJYTPFHXXTRCU-HXGHLDGBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: agariblazeispirol c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 380.53 Log P RDKit 4.99 Topological polar surface area (Å2 ) RDKit 46.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 28 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 0.16 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 14 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.56 Shape complexity RDKit 0.56 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 4 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 4
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