Secondary metabolite: (17β,20R,22E,24R)-19-norergosta-1,3,5,7,9,14,22-heptaene Summary Molecular formula: C27H34
SMILES: CC([C@@H](C=C[C@H]([C@H]1CC=C2[C@]1(C)CCc1c2ccc2c1cccc2)C)C)C InChI: InChI=1S/C27H34/c1-18(2)19(3)10-11-20(4)25-14-15-26-24-13-12-21-8-6-7-9-22(21)23(24)16-17-27(25,26)5/h6-13,15,18-20,25H,14,16-17H2,1-5H3/t19-,20-,25-,27-/m1/s1 InChIKey: DBRICIKZTYJLQL-JWFBVWIQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Cholestane steroids
Synonymous chemical names: (17β,20r,22e,24r)-19-norergosta-1,3,5,7,9,14,22-heptaene
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 358.57 Log P RDKit 7.68 Topological polar surface area (Å2 ) RDKit 0 Number of hydrogen bond acceptors RDKit 0 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 0 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.15 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 14 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.48 Shape complexity RDKit 0.48 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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