Secondary metabolite: 29-Hydroxypolyporenic acid C Summary Molecular formula: C31H46O5
SMILES: OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC=C1C2=CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@H](C(=O)O)CCC(=C)C(C)C)O)C)C InChI: InChI=1S/C31H46O5/c1-18(2)19(3)8-9-20(27(35)36)26-23(33)16-31(7)22-10-11-24-28(4,21(22)12-15-30(26,31)6)14-13-25(34)29(24,5)17-32/h10,12,18,20,23-24,26,32-33H,3,8-9,11,13-17H2,1-2,4-7H3,(H,35,36)/t20-,23-,24-,26+,28-,29-,30-,31+/m1/s1 InChIKey: WMGIVNDVJFWFEU-ROUXZGEUSA-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: 29-hydroxypolyporenic acid c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 498.7 Log P RDKit 5.72 Topological polar surface area (Å2 ) RDKit 94.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 7 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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