Secondary metabolite: Astraeusin H Summary Molecular formula: C32H50O5
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](C/C=C(/C(=O)O)C)O)C)C)C InChI: InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(34)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(37-21(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25-,26-,27+,30+,31+,32-/m0/s1 InChIKey: PDMGRFIQUHQMLF-HRGDRPPLSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: astraeusin h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 514.75 Log P RDKit 7.09 Topological polar surface area (Å2 ) RDKit 83.83 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 7 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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