Secondary metabolite: Palustrisolide G Summary Molecular formula: C38H54O8
SMILES: COC(=O)C[C@@](CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC(=O)C1=C2C=C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@H]1OC(=O)C(=C1C)C)C)C)C)(O)C InChI: InChI=1S/C38H54O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-11-16-38(9)32-25(12-15-37(24,38)8)36(7)14-13-29(34(4,5)28(36)18-26(32)39)46-31(41)20-35(6,43)19-30(40)44-10/h12,15,21,24,27-29,43H,11,13-14,16-20H2,1-10H3/t21-,24-,27-,28+,29-,35+,36-,37-,38+/m1/s1 InChIKey: PSXJMKVNDMXDEM-NNNSZHMUSA-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 g
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 638.84 Log P RDKit 6.59 Topological polar surface area (Å2 ) RDKit 116.2 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 46 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.24 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 10 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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