Secondary metabolite: 3b,19-Dihydroxylabda-8(17),11e-dien-16,15-olide Summary Molecular formula: C20H30O4
SMILES: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC(=C)[C@@H]2/C=C/C1CCOC1=O)C InChI: InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,14-17,21-22H,1,4,7-12H2,2-3H3/b6-5+/t14?,15-,16+,17-,19+,20+/m0/s1 InChIKey: OIUNBCUWBQRQCS-ZSLQUHRFSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Terpene lactones
Synonymous chemical names: 3b,19-dihydroxylabda-8(17),11e-dien-16,15-olide
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 334.46 Log P RDKit 2.85 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 20 Number of heavy atoms RDKit 24 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 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 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 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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