Secondary metabolite: Antcamphin D Summary Molecular formula: C30H44O3
SMILES: O=C/C(=C(CC[C@H]([C@@]1(C)CC[C@@H]2[C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)/C)/C InChI: InChI=1S/C30H44O3/c1-18(19(2)17-31)8-9-20(3)29(6)15-12-24-22-10-11-23-21(4)25(32)13-14-28(23,5)27(22)26(33)16-30(24,29)7/h17,20-21,23-24H,8-16H2,1-7H3/b19-18-/t20-,21+,23+,24+,28+,29-,30+/m1/s1 InChIKey: PQXAQRPVWPRRBK-DSUWBSKJSA-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: antcamphin d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 452.68 Log P RDKit 7.05 Topological polar surface area (Å2 ) RDKit 51.21 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 33 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 0.23 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 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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