Secondary metabolite: Fomitopsin D ethyl ester Summary Molecular formula: C36H56O8
SMILES: CCOC(=O)CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CCC1=C2C[C@@H](O)[C@]2([C@@]1(C)CCC2C(CC(=O)[C@H]([C@@H](C(=O)O)C)C)C)C)C InChI: InChI=1S/C36H56O8/c1-10-43-30(39)19-31(40)44-29-14-15-34(7)25-18-28(38)36(9)23(20(2)17-26(37)21(3)22(4)32(41)42)13-16-35(36,8)24(25)11-12-27(34)33(29,5)6/h20-23,27-29,38H,10-19H2,1-9H3,(H,41,42)/t20?,21-,22-,23?,27?,28+,29+,34+,35-,36-/m0/s1 InChIKey: VEOFXBSUJGYRHH-RSANHPTMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: fomitopsin d ethyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 616.84 Log P RDKit 6.52 Topological polar surface area (Å2 ) RDKit 127.2 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 36 Number of heavy atoms RDKit 44 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 30 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 12 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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