Secondary metabolite: Fornicatin B Summary Molecular formula: C27H40O6
SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@H]([C@]1(C)CCC(=O)O)C(=C)C)C)C InChI: InChI=1S/C27H40O6/c1-15(2)18-13-19(28)24-23(25(18,4)11-10-22(32)33)20(29)14-27(6)17(9-12-26(24,27)5)16(3)7-8-21(30)31/h16-19,28H,1,7-14H2,2-6H3,(H,30,31)(H,32,33)/t16-,17-,18+,19+,25+,26+,27-/m1/s1 InChIKey: YXVYBSGFMJBSQD-YDTNFRICSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: fornicatin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 460.61 Log P RDKit 5.01 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 33 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 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 8 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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