Secondary metabolite: Polyporusterone A Summary Molecular formula: C28H46O6
SMILES: C[C@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI: InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 InChIKey: KQBCIGPPRFLKLS-UMQUCXETSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: polyporusterone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 478.67 Log P RDKit 2.99 Topological polar surface area (Å2 ) RDKit 118.22 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.39 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.89 Shape complexity RDKit 0.89 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 4 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 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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