Secondary metabolite: Erinarol E Summary Molecular formula: C46H80O4
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI: InChI=1S/C46H80O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-43(48)50-37-28-31-45(7)41-29-30-44(6)39(36(5)25-24-35(4)34(2)3)26-27-40(44)38(41)32-42(47)46(45,49)33-37/h24-25,32,34-37,39-42,47,49H,8-23,26-31,33H2,1-7H3/b25-24+/t35-,36+,37-,39+,40-,41-,42-,44+,45+,46-/m0/s1 InChIKey: ACLTWGZKVIQUPD-XHAHBFBPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid esters
Synonymous chemical names: erinarol e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 697.14 Log P RDKit 12.31 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 46 Number of heavy atoms RDKit 50 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 41 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.89 Shape complexity RDKit 0.89 Number of rotatable bonds SwissADME 22 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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