Secondary metabolite: 22E,24R-ergosta-7,22-diene-3b,5 a ,6b,9 a ,14 a -pentol Summary Molecular formula: C28H46O5
SMILES: O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1[C@]2(O)CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C InChI: InChI=1S/C28H46O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,23,29-33H,9-14,16H2,1-6H3/t18-,19+,20-,21+,23+,24+,25+,26+,27+,28-/m0/s1 InChIKey: QGNJGKWIOMQCST-OJQMUZIISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Ergostane steroids
Synonymous chemical names: 22e,24r-ergosta-7,22-diene-3b,5 a ,6b,9 a ,14 a -pentol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 462.67 Log P RDKit 3.73 Topological polar surface area (Å2 ) RDKit 101.15 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.36 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.86 Shape complexity RDKit 0.86 Number of rotatable bonds SwissADME 4 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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