Secondary metabolite: Methyl antcinate N Summary Molecular formula: C30H46O6
SMILES: CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O InChI: InChI=1S/C30H46O6/c1-15(17(3)27(35)36)8-9-16(2)18-10-11-19-23-20(31)14-21-28(4,5)22(32)12-13-29(21,6)24(23)25(33)26(34)30(18,19)7/h16-22,26,31-32,34H,1,8-14H2,2-7H3,(H,35,36)/t16-,17?,18-,19+,20+,21+,22-,26+,29+,30-/m1/s1 InChIKey: PXHAVGLEZMKZBW-IGJLKCOWSA-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: methyl antcinate n
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 502.69 Log P RDKit 4.52 Topological polar surface area (Å2 ) RDKit 115.06 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.8 Shape complexity RDKit 0.8 Number of rotatable bonds SwissADME 6 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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