Secondary metabolite: 18-Deoxyleucopaxillone A Summary Molecular formula: C34H54O6
SMILES: CC(=O)O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1CCC(=O)C2(C)C)C)C)C)C[C@H](C(O)(C)C)OC(=O)C InChI: InChI=1S/C34H54O6/c1-20(26(39-21(2)35)19-29(31(6,7)38)40-22(3)36)23-15-16-34(10)27-13-11-24-25(12-14-28(37)30(24,4)5)32(27,8)17-18-33(23,34)9/h11,20,23,25-27,29,38H,12-19H2,1-10H3/t20-,23+,25+,26+,27+,29+,32-,33+,34-/m0/s1 InChIKey: FPMMXOUBTPOZNW-SPYCCOATSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Cucurbitacins
Synonymous chemical names: 18-deoxyleucopaxillone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 558.8 Log P RDKit 6.82 Topological polar surface area (Å2 ) RDKit 89.9 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 40 Number of heteroatoms RDKit 6 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 9 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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