Secondary metabolite: Officimalonic acid B Summary Molecular formula: C34H48O8
SMILES: OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC(=O)C1=C2C[C@@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@@H]1OC(=O)C(=C1C)C)C)C)C InChI: InChI=1S/C34H48O8/c1-17(13-23-18(2)19(3)30(40)41-23)20-9-12-33(7)29-21(14-25(36)34(20,33)8)32(6)11-10-26(42-28(39)16-27(37)38)31(4,5)24(32)15-22(29)35/h17,20,23-26,36H,9-16H2,1-8H3,(H,37,38)/t17-,20-,23+,24+,25-,26-,32-,33+,34+/m1/s1 InChIKey: VJQVBVZQNXBUMB-IGSMQXNZSA-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 b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 584.75 Log P RDKit 5.56 Topological polar surface area (Å2 ) RDKit 127.2 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 34 Number of heavy atoms RDKit 42 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.26 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 26 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 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 5
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