Secondary metabolite: Palustrisolide C Summary Molecular formula: C38H58O9
SMILES: COC(=O)C[C@@](CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@@H]1OC(=O)C(=C1CO)C)C)C)C)(O)C InChI: InChI=1S/C38H58O9/c1-21(16-27-23(20-39)22(2)33(43)46-27)24-12-15-37(7)25-10-11-28-34(3,4)30(47-32(42)19-35(5,44)18-31(41)45-9)13-14-36(28,6)26(25)17-29(40)38(24,37)8/h21,24,27-30,39-40,44H,10-20H2,1-9H3/t21-,24-,27+,28+,29+,30-,35+,36-,37+,38+/m1/s1 InChIKey: POUMRIGFOZCMNW-QGGAKJLRSA-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: palustrisolide c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 658.87 Log P RDKit 5.58 Topological polar surface area (Å2 ) RDKit 139.59 Number of hydrogen bond acceptors RDKit 9 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 47 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 31 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 Number of rotatable bonds SwissADME 11 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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