Secondary metabolite: Inoterpene E Summary Molecular formula: C30H50O4
SMILES: OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(OO)(C)C InChI: InChI=1S/C30H50O4/c1-26(2,34-33)15-8-9-20(19-31)21-12-17-30(7)23-10-11-24-27(3,4)25(32)14-16-28(24,5)22(23)13-18-29(21,30)6/h8,15,20-21,24-25,31-33H,9-14,16-19H2,1-7H3/b15-8+/t20-,21+,24-,25-,28+,29+,30-/m0/s1 InChIKey: WKQMXHFMAPGWJI-FWOGVYLZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: inoterpene e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 474.73 Log P RDKit 6.92 Topological polar surface area (Å2 ) RDKit 69.92 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 34 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 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 4 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 0 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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