Secondary metabolite: Astraeusin I Summary Molecular formula: C31H48O3
SMILES: CO[C@H]1O[C@@H](CC=C1C)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI: InChI=1S/C31H48O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-25,27H,10-18H2,1-8H3/t20-,21+,24-,25-,27-,29+,30+,31-/m0/s1 InChIKey: HJTGQORBOJNTSC-CNYNGXNLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: astraeusin i
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 468.72 Log P RDKit 7.65 Topological polar surface area (Å2 ) RDKit 35.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.84 Shape complexity RDKit 0.84 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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