Secondary metabolite: Leiwansterol A Summary Molecular formula: C29H48O4
SMILES: CC[C@H](C(C)C)CC[C@@H]([C@@H]1C[C@H](C2=C3[C@](CC[C@@]12C)(O)[C@]1(C)CC[C@H](C[C@H]1CC3=O)O)O)C InChI: InChI=1S/C29H48O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h17-22,24,30,32-33H,7-16H2,1-6H3/t18-,19?,20-,21+,22-,24+,27-,28+,29-/m0/s1 InChIKey: LRZBZOYEXVMHPC-MVUSBSOGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Stigmastanes and derivatives
Synonymous chemical names: leiwansterol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 460.7 Log P RDKit 5.43 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 29 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.31 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.9 Shape complexity RDKit 0.9 Number of rotatable bonds SwissADME 6 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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