Secondary metabolite: Rulepidatriol Summary Molecular formula: C15H22O4
SMILES: OC[C@@]1(C)[C@H]2[C@@H]1[C@@]1(C)[C@H](C)CC(=O)C=C1[C@H]([C@H]2O)O InChI: InChI=1S/C15H22O4/c1-7-4-8(17)5-9-11(18)12(19)10-13(15(7,9)3)14(10,2)6-16/h5,7,10-13,16,18-19H,4,6H2,1-3H3/t7-,10-,11-,12+,13+,14+,15+/m1/s1 InChIKey: DNDJVLRCUVQAAL-RFKXLPOUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: rulepidatriol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 266.34 Log P RDKit 0.51 Topological polar surface area (Å2 ) RDKit 77.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 19 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.47 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 12 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 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 3
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