Secondary metabolite: Astraeusin L Summary Molecular formula: C30H50O3
SMILES: OC1O[C@@H](CC[C@H]1C)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI: InChI=1S/C30H50O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-26,31-32H,8-17H2,1-7H3/t18-,19+,20-,23+,24+,25+,26?,28-,29-,30+/m1/s1 InChIKey: DRTROQLYCJSMQX-NPQYCKAFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: astraeusin l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.73 Log P RDKit 6.87 Topological polar surface area (Å2 ) RDKit 49.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.93 Shape complexity RDKit 0.93 Number of rotatable bonds SwissADME 2 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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