Secondary metabolite: Antcamphorol B Summary Molecular formula: C28H44O5
SMILES: C/C=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)O)O)C)/CO InChI: InChI=1S/C28H44O5/c1-6-17(15-29)8-7-16(2)18-9-10-19-24-20(30)13-22-26(3,12-11-23(32)28(22,5)33)25(24)21(31)14-27(18,19)4/h6,16,18-20,22-23,29-30,32-33H,7-15H2,1-5H3/b17-6+/t16-,18-,19+,20+,22-,23-,26+,27-,28-/m1/s1 InChIKey: XBLLVTMPRLZIAG-SOLDAZNKSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Androstane steroids
Synonymous chemical names: antcamphorol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 460.65 Log P RDKit 3.94 Topological polar surface area (Å2 ) RDKit 97.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 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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