Secondary metabolite: 3β,7β,15α,28-Tetrahydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid Summary Molecular formula: C30H44O8
SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1C[C@H](O)C1=C2C(=O)C[C@]2([C@@]1(C)[C@@H](O)C=C2[C@@H](CC(=O)CC(C(=O)O)C)C)C)C InChI: InChI=1S/C30H44O8/c1-15(9-17(32)10-16(2)26(37)38)18-11-23(36)30(6)25-19(33)12-21-27(3,8-7-22(35)28(21,4)14-31)24(25)20(34)13-29(18,30)5/h11,15-16,19,21-23,31,33,35-36H,7-10,12-14H2,1-6H3,(H,37,38)/t15-,16?,19+,21-,22+,23+,27+,28+,29-,30+/m1/s1 InChIKey: BXIBUGHMPIBQEK-GFPVCCEUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3β,7β,15α,28-tetrahydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 532.67 Log P RDKit 2.82 Topological polar surface area (Å2 ) RDKit 152.36 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 38 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 7 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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