Secondary metabolite: 4-Acetylantrocamol LT3 Summary Molecular formula: C25H38O6
SMILES: COC1=C(O)[C@@H]([C@@H]([C@H](C1=O)C)C/C=C(/CC/C=C(/C/C=C/C(O)(C)C)C)C)OC(=O)C InChI: InChI=1S/C25H38O6/c1-16(12-9-15-25(5,6)29)10-8-11-17(2)13-14-20-18(3)21(27)24(30-7)22(28)23(20)31-19(4)26/h9-10,13,15,18,20,23,28-29H,8,11-12,14H2,1-7H3/b15-9+,16-10+,17-13+/t18-,20-,23-/m1/s1 InChIKey: LXMCFOXDCDCSFM-XQTIVRLASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: 4-acetylantrocamol lt3
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 434.57 Log P RDKit 4.95 Topological polar surface area (Å2 ) RDKit 93.06 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 25 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.12 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.6 Shape complexity RDKit 0.6 Number of rotatable bonds SwissADME 11 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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