Secondary metabolite: 12b-Acetoxy-3b,7b-dihydroxy-11,15,23-trioxo-lanost-8,16-dien-26-oic acid Summary Molecular formula: C32H44O9
SMILES: O=C(CC(C1=CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)CC(C(=O)O)C InChI: InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h13,15-16,20-22,27,35-36H,9-12,14H2,1-8H3,(H,39,40)/t15?,16?,20-,21-,22-,27+,30-,31-,32-/m0/s1 InChIKey: RCSUYODNPCNTDX-SHFWFXOMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 12b-acetoxy-3b,7b-dihydroxy-11,15,23-trioxo-lanost-8,16-dien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 572.7 Log P RDKit 3.59 Topological polar surface area (Å2 ) RDKit 155.27 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 41 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 9 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.72 Shape complexity RDKit 0.72 Number of rotatable bonds SwissADME 8 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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