Secondary metabolite: Artabotryol C1 Summary Molecular formula: C31H52O3
SMILES: CO[C@@H]1O[C@@H](CC[C@H]1C)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C InChI: InChI=1S/C31H52O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h19-21,24-27,32H,9-18H2,1-8H3/t19-,20+,21-,24+,25+,26-,27-,29-,30-,31+/m1/s1 InChIKey: GXUWTINUKVNWNB-JFBDEKQASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 26-epi-artabotryol c1, artabotryol c1
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 472.75 Log P RDKit 7.52 Topological polar surface area (Å2 ) RDKit 38.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 29 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.94 Shape complexity RDKit 0.94 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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