Secondary metabolite: Methyl 25-hydroxy-3-epidehydrotumulosate Summary Molecular formula: C32H50O5
SMILES: COC(=O)C([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCC(=C)C(O)(C)C InChI: InChI=1S/C32H50O5/c1-19(29(4,5)36)10-11-20(27(35)37-9)26-23(33)18-32(8)22-12-13-24-28(2,3)25(34)15-16-30(24,6)21(22)14-17-31(26,32)7/h12,14,20,23-26,33-34,36H,1,10-11,13,15-18H2,2-9H3/t20?,23-,24+,25-,26+,30-,31-,32+/m1/s1 InChIKey: QYINWYSAHKZFTN-HSTXRIAUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: methyl 25-hydroxy-3-epidehydrotumulosate
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 514.75 Log P RDKit 5.74 Topological polar surface area (Å2 ) RDKit 86.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 32 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.25 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.78 Shape complexity RDKit 0.78 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 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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