Secondary metabolite: 7,7a-Diepicoprinastatin 1 Summary Molecular formula: C15H22O2
SMILES: OC[C@@]1(C)C[C@H]2C(=C(C)C3(C(=C)[C@@H]2O)CC3)C1 InChI: InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3/t12-,13-,14+/m0/s1 InChIKey: XUXXDJLUAMCRLH-MELADBBJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names: 7,7a-diepicoprinastatin 1
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 234.34 Log P RDKit 2.42 Topological polar surface area (Å2 ) RDKit 40.46 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 11 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 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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