Secondary metabolite: Dimethyl poricoate F Summary Molecular formula: C31H46O6
SMILES: OCC(=C)[C@@H]1CC=C2C(=CC[C@]3([C@@]2(C)C[C@H]([C@@H]3C(C(=O)O)CCC(=C)C(C)C)O)C)[C@@]1(C)CCC(=O)O InChI: InChI=1S/C31H46O6/c1-18(2)19(3)8-9-21(28(36)37)27-25(33)16-31(7)24-11-10-22(20(4)17-32)29(5,14-13-26(34)35)23(24)12-15-30(27,31)6/h11-12,18,21-22,25,27,32-33H,3-4,8-10,13-17H2,1-2,5-7H3,(H,34,35)(H,36,37)/t21?,22-,25+,27-,29-,30+,31-/m0/s1 InChIKey: RBBCMULWYWYPHY-KGXQETAESA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: dimethyl poricoate f
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 514.7 Log P RDKit 5.77 Topological polar surface area (Å2 ) RDKit 115.06 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 6 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 10 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.68 Shape complexity RDKit 0.68 Number of rotatable bonds SwissADME 11 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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