Secondary metabolite: Austraeusin Q Summary Molecular formula: C32H50O4
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@@H]1CC[C@H](C(=O)O1)C)C)C)C InChI: InChI=1S/C32H50O4/c1-19-9-11-25(36-28(19)34)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(35-21(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h19-20,22,25-27H,9-18H2,1-8H3/t19-,20+,22-,25+,26+,27-,30-,31-,32+/m1/s1 InChIKey: IPISRXBXIKQSBU-BQNFLXHXSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid lactones
Synonymous chemical names: austraeusin q
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 498.75 Log P RDKit 7.65 Topological polar surface area (Å2 ) RDKit 52.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 36 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 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.88 Shape complexity RDKit 0.88 Number of rotatable bonds SwissADME 4 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 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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