Secondary metabolite: Polyporoid B Summary Molecular formula: C28H44O7
SMILES: O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H]([C@@H]1OC[C@H]([C@@H]1C)C)O)(O)C)C InChI: InChI=1S/C28H44O7/c1-14-13-35-23(15(14)2)24(32)27(5,33)22-7-9-28(34)17-10-19(29)18-11-20(30)21(31)12-25(18,3)16(17)6-8-26(22,28)4/h10,14-16,18,20-24,30-34H,6-9,11-13H2,1-5H3/t14-,15+,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1 InChIKey: HHPPCGSBRMCORM-QTSUHJLRSA-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: polyporoid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 492.65 Log P RDKit 1.97 Topological polar surface area (Å2 ) RDKit 127.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 13 Stereochemical complexity RDKit 0.46 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 3 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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