Secondary metabolite: 16-Deoxyporicoic acid B Summary Molecular formula: C30H44O4
SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC=C2C1=CC[C@]1([C@@]2(C)CC[C@@H]1C(C(=O)O)CCC=C(C)C)C)C(=C)C InChI: InChI=1S/C30H44O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h9,12,14,21-23H,3,8,10-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21?,22-,23+,28-,29+,30-/m0/s1 InChIKey: ZYEKRDSCPDPVSG-MTGBOMLISA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 16-deoxyporicoic acid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 468.68 Log P RDKit 7.58 Topological polar surface area (Å2 ) RDKit 74.6 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 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 6 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 Number of rotatable bonds SwissADME 9 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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