Secondary metabolite: Leucopaxillone A Summary Molecular formula: C34H54O7
SMILES: OC[C@@]12CC[C@@]3([C@H]([C@]2(C)CC[C@@H]1[C@@H]([C@@H](C[C@H](C(O)(C)C)OC(=O)C)OC(=O)C)C)CC=C1[C@H]3CCC(=O)C1(C)C)C InChI: InChI=1S/C34H54O7/c1-20(26(40-21(2)36)18-29(31(6,7)39)41-22(3)37)23-14-15-33(9)27-12-10-24-25(11-13-28(38)30(24,4)5)32(27,8)16-17-34(23,33)19-35/h10,20,23,25-27,29,35,39H,11-19H2,1-9H3/t20-,23+,25+,26+,27+,29+,32-,33-,34-/m0/s1 InChIKey: VNEQIRWUIXRANF-NUXCKAEHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Cucurbitacins
Synonymous chemical names: leucopaxillone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 574.8 Log P RDKit 5.79 Topological polar surface area (Å2 ) RDKit 110.13 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 29 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.85 Shape complexity RDKit 0.85 Number of rotatable bonds SwissADME 10 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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