Secondary metabolite: Officimalonic acid C Summary Molecular formula: C34H48O9
SMILES: OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC(=O)C1=C2C[C@@H](O)[C@]23[C@@]1(C)CC[C@@H]3[C@H](C)C[C@]1(OC2)OC(=O)[C@H]([C@@H]1C)C)C InChI: InChI=1S/C34H48O9/c1-17-15-34(19(3)18(2)29(40)43-34)41-16-33-20(17)8-11-32(33,7)28-21(12-24(33)36)31(6)10-9-25(42-27(39)14-26(37)38)30(4,5)23(31)13-22(28)35/h17-20,23-25,36H,8-16H2,1-7H3,(H,37,38)/t17-,18+,19+,20-,23+,24-,25-,31-,32+,33+,34+/m1/s1 InChIKey: JVTKEEUUSBPFFJ-NGPOTDMGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid lactones
Synonymous chemical names: officimalonic acid c
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 600.75 Log P RDKit 4.83 Topological polar surface area (Å2 ) RDKit 136.43 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 43 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 6 Number of sp3 hybridized carbon atoms RDKit 28 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.82 Shape complexity RDKit 0.82 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 6 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 6 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
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