Secondary metabolite: Ethyl 3-O-acetylganoderate B Summary Molecular formula: C34H50O8
SMILES: CCOC(=O)C(CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI: InChI=1S/C34H50O8/c1-10-41-30(40)19(3)14-21(36)13-18(2)22-15-26(39)34(9)29-23(37)16-25-31(5,6)27(42-20(4)35)11-12-32(25,7)28(29)24(38)17-33(22,34)8/h18-19,22-23,25,27,37H,10-17H2,1-9H3/t18-,19?,22-,23+,25+,27+,32+,33-,34+/m1/s1 InChIKey: PCOWDCXEKLHAGL-RPRHRYETSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: ethyl 3-o-acetyl ganoderate b, ethyl 3-o-acetylganoderate b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 586.77 Log P RDKit 5.18 Topological polar surface area (Å2 ) RDKit 124.04 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 42 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 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 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.79 Shape complexity RDKit 0.79 Number of rotatable bonds SwissADME 10 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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