Secondary metabolite: Antcamphorol K Summary Molecular formula: C29H44O3
SMILES: C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)O)C InChI: InChI=1S/C29H44O3/c1-17(2)18(3)8-9-19(4)21-12-15-29(32)23-11-10-22-20(5)24(30)13-14-27(22,6)26(23)25(31)16-28(21,29)7/h17,19-22,32H,3,8-16H2,1-2,4-7H3/t19-,20+,21-,22+,27+,28-,29-/m1/s1 InChIKey: ROAOZKUPOZIBKH-TVHFOBTRSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Ergostane steroids
Synonymous chemical names: antcamphorol k
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 440.67 Log P RDKit 6.45 Topological polar surface area (Å2 ) RDKit 54.37 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 29 Number of heavy atoms RDKit 32 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 7 Stereochemical complexity RDKit 0.24 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.79 Shape complexity RDKit 0.79 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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