Secondary metabolite: Sterhirsutin K Summary Molecular formula: C29H36O8
SMILES: CO[C@]12C[C@@H]3[C@H]([C@]2(C)C(=C)C(=O)C1OC(=O)c1c(C)cc(c(c1O)CC=C(C)C)O)C[C@@](C3)(C)C(=O)O InChI: InChI=1S/C29H36O8/c1-14(2)8-9-18-20(30)10-15(3)21(23(18)32)25(33)37-24-22(31)16(4)28(6)19-13-27(5,26(34)35)11-17(19)12-29(24,28)36-7/h8,10,17,19,24,30,32H,4,9,11-13H2,1-3,5-7H3,(H,34,35)/t17-,19-,24?,27+,28+,29-/m1/s1 InChIKey: ZYJFDUIHHCEQNR-YQKAMJANSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: sterhirsutin k
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 512.6 Log P RDKit 4.49 Topological polar surface area (Å2 ) RDKit 130.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 29 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.21 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.55 Shape complexity RDKit 0.55 Number of rotatable bonds SwissADME 7 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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