Secondary metabolite: 20(21)-Dehydrolucidenic acid N Summary Molecular formula: C27H38O6
SMILES: OC(=O)CCC(=C)[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)O)C InChI: InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h15-16,18-19,28,30H,1,7-13H2,2-6H3,(H,32,33)/t15-,16+,18+,19+,25+,26-,27+/m1/s1 InChIKey: QHISNPNOLCHZEC-QWKSDNLZSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Oxosteroids
Synonymous chemical names: 20(21)-dehydrolucidenic acid n
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.6 Log P RDKit 3.85 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 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 20 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 4 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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