Secondary metabolite: 3R,6S,7S,8R,10S)-3,7,14-trihydroxy-1-sterpuren Summary Molecular formula: C15H24O3
SMILES: OC[C@@]1(C)C[C@@H]2C(=C(C)[C@@]3([C@@]([C@H]2O)(C)CC3)O)C1 InChI: InChI=1S/C15H24O3/c1-9-10-6-13(2,8-16)7-11(10)12(17)14(3)4-5-15(9,14)18/h11-12,16-18H,4-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1 InChIKey: FNROUSWTASNQCC-SEBNEYGDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: 3r,6s,7s,8r,10s)-3,7,14-trihydroxy-1-sterpuren
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 252.35 Log P RDKit 1.62 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 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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