Secondary metabolite: 20-Hydroxy-3,12,15,23-tetraoxolanosta-7,9(11),16-trien-26-oic acid Summary Molecular formula: C30H38O7
SMILES: O=C(CC(C1=CC(=O)[C@@]2([C@]1(C)C(=O)C=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)CC(C(=O)O)C InChI: InChI=1S/C30H38O7/c1-16(25(35)36)12-17(31)15-28(5,37)21-14-24(34)29(6)18-8-9-20-26(2,3)22(32)10-11-27(20,4)19(18)13-23(33)30(21,29)7/h8,13-14,16,20,37H,9-12,15H2,1-7H3,(H,35,36)/t16?,20-,27+,28?,29+,30-/m0/s1 InChIKey: JFCYOZDABVWLAB-OGJFIDDRSA-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: 20-hydroxy-3,12,15,23-tetraoxolanosta-7,9(11),16-trien-26-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 510.63 Log P RDKit 4.18 Topological polar surface area (Å2 ) RDKit 125.81 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 19 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.63 Shape complexity RDKit 0.63 Number of rotatable bonds SwissADME 6 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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