Secondary metabolite: (12β,15β,22R,23S,24S)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one Summary Molecular formula: C28H40O5
SMILES: O=C1CC[C@]2(C(=C1)C=CC1=C3[C@@]([C@@H](C[C@H]21)O)(C)[C@H](C[C@H]3O)[C@@H]([C@H]1OC([C@H]([C@@H]1O)C)(C)C)C)C InChI: InChI=1S/C28H40O5/c1-14(25-24(32)15(2)26(3,4)33-25)19-12-21(30)23-18-8-7-16-11-17(29)9-10-27(16,5)20(18)13-22(31)28(19,23)6/h7-8,11,14-15,19-22,24-25,30-32H,9-10,12-13H2,1-6H3/t14-,15-,19+,20-,21+,22+,24-,25+,27-,28-/m0/s1 InChIKey: FRSKOLKLHJBWOV-QCRCLYHDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroidal glycosides
Synonymous chemical names: (12β,15β,22r,23s,24s)-22,25-epoxy-12,15,23-trihydroxyergost-4,6,8(14)-trien-3-one
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 456.62 Log P RDKit 3.73 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 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 7 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 2 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 1 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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