Secondary metabolite: Antcin G Summary Molecular formula: C31H44O6
SMILES: CC(=O)OC1CC2[C@H](C)[CH](=O)CC[C@@]2(C2=C1C1CCC([C@@]1(C)CC2=O)[C@@H](CCC(=C)C(C(=O)O)C)C)C InChI: InChI=1S/C31H45O6/c1-16(18(3)29(35)36)8-9-17(2)21-10-11-22-27-26(37-20(5)32)14-23-19(4)24(33)12-13-30(23,6)28(27)25(34)15-31(21,22)7/h17-19,21-24,26H,1,8-15H2,2-7H3,(H,35,36)/t17-,18?,19+,21?,22?,23?,26?,30+,31-/m1/s1 InChIKey: ZDBDOISTWZUBHT-KNUPCUMQSA-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: antcin g
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 512.69 Log P RDKit 5.94 Topological polar surface area (Å2 ) RDKit 97.74 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 31 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 8 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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