Secondary metabolite: Palustrisolide B Summary Molecular formula: C37H56O8
SMILES: O=C(C[C@](CC(=O)O)(O)C)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(=C1C)C)C)C)C InChI: InChI=1S/C37H56O8/c1-20(16-26-21(2)22(3)32(42)44-26)23-12-15-36(8)24-10-11-27-33(4,5)29(45-31(41)19-34(6,43)18-30(39)40)13-14-35(27,7)25(24)17-28(38)37(23,36)9/h20,23,26-29,38,43H,10-19H2,1-9H3,(H,39,40)/t20-,23-,26+,27+,28+,29-,34+,35-,36+,37+/m1/s1 InChIKey: LBKWQFFXMHXISP-URPUTOFOSA-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 b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 628.85 Log P RDKit 6.52 Topological polar surface area (Å2 ) RDKit 130.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 37 Number of heavy atoms RDKit 45 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 30 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.81 Shape complexity RDKit 0.81 Number of rotatable bonds SwissADME 9 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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