Secondary metabolite: 11b-Hydroxy-3,7-dioxo-5 a -lanosta-8,24(e)-dien-26-oic acid Summary Molecular formula: C30H44O5
SMILES: C[C@@H]([C@H]1CC[C@@]2([C@]1(C)C[C@H](O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)C InChI: InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,21-22,32H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10+/t17-,19-,21+,22+,28+,29+,30-/m1/s1 InChIKey: SAZFHNNKAYSDKP-LOHDOYQRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 11b-hydroxy-3,7-dioxo-5 a -lanosta-8,24(e)-dien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 484.68 Log P RDKit 5.9 Topological polar surface area (Å2 ) RDKit 91.67 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.23 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 5 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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