Secondary metabolite: 4,4,14 a -Trimethyl-5 a -chol-7,9(11)-dien-3-oxo-24-oic acid Summary Molecular formula: C27H40O3
SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C InChI: InChI=1S/C27H40O3/c1-17(7-10-23(29)30)18-11-15-27(6)20-8-9-21-24(2,3)22(28)13-14-25(21,4)19(20)12-16-26(18,27)5/h8,12,17-18,21H,7,9-11,13-16H2,1-6H3,(H,29,30)/t17-,18-,21?,25-,26-,27+/m1/s1 InChIKey: HAJDPRAOKXTNST-GFACTUGDSA-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: 4,4,14 a -trimethyl-5 a -chol-7,9(11)-dien-3-oxo-24-oic acid, 4,4,14-trimethyl-5-chol-7,9(11)-dien-3-oxo-24-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 412.61 Log P RDKit 6.58 Topological polar surface area (Å2 ) RDKit 54.37 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 30 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.22 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.78 Shape complexity RDKit 0.78 Number of rotatable bonds SwissADME 4 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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