Secondary metabolite: Astraeusin A Summary Molecular formula: C30H44O2
SMILES: O=C/C(=C/C=C/[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)/C InChI: InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,28-,29-,30+/m1/s1 InChIKey: DXDOEZOHVKXIBO-CCFQRRSOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: astraeusin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 436.68 Log P RDKit 7.64 Topological polar surface area (Å2 ) RDKit 34.14 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 4 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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