Secondary metabolite: Lepidolide Summary Molecular formula: C30H40O6
SMILES: OC(=O)CC[C@@H]1C2=C(C)C(=O)OC2=C[C@@H]2[C@@]1(C)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](/C=C/C=C(/C(=O)O)C)C)C InChI: InChI=1S/C30H40O6/c1-17(8-7-9-18(2)26(33)34)20-12-13-30(6)23-16-22-25(19(3)27(35)36-22)21(10-11-24(31)32)28(23,4)14-15-29(20,30)5/h7-9,16-17,20-21,23H,10-15H2,1-6H3,(H,31,32)(H,33,34)/b8-7+,18-9+/t17-,20-,21-,23-,28+,29-,30+/m1/s1 InChIKey: XQPMQYSWONIJSL-UROXQCBESA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: lepidolide
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 496.64 Log P RDKit 6.3 Topological polar surface area (Å2 ) RDKit 100.9 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 19 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.63 Shape complexity RDKit 0.63 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 1 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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