Secondary metabolite: Methyl antcinate B Summary Molecular formula: C30H42O5
SMILES: COC(=O)C(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2C(=O)CC2[C@]1(C)CCC(=O)[C@H]2C)C)C InChI: InChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3/t17-,18?,19+,20-,21+,22?,29+,30-/m1/s1 InChIKey: NZJIIJSJLBIJDO-SIEPRCFOSA-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: methyl antcinate b, methylantcinate b, zhankuic acid methyl ester a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 482.66 Log P RDKit 5.66 Topological polar surface area (Å2 ) RDKit 77.51 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 22 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 Number of rotatable bonds SwissADME 7 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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