Secondary metabolite: Sterhirsutin J Summary Molecular formula: C28H32O7
SMILES: CC(=CCc1c(O)cc(c(c1O)C(=O)OC1=C2C[C@@H]3[C@H]([C@@]2(C(=C)C1=O)C)C[C@@](C3)(C)C(=O)O)C)C InChI: InChI=1S/C28H32O7/c1-13(2)7-8-17-20(29)9-14(3)21(23(17)31)25(32)35-24-18-10-16-11-27(5,26(33)34)12-19(16)28(18,6)15(4)22(24)30/h7,9,16,19,29,31H,4,8,10-12H2,1-3,5-6H3,(H,33,34)/t16-,19+,27-,28+/m0/s1 InChIKey: PXLMNSODUBZTGS-URYCSHDVSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: sterhirsutin j
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 480.56 Log P RDKit 4.99 Topological polar surface area (Å2 ) RDKit 121.13 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 15 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.46 Shape complexity RDKit 0.46 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 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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