Secondary metabolite: 3,4-Seco-5β-lanosta-7,9(11),4(29)-trien-3,21-dioic acid Summary Molecular formula: C30H46O4
SMILES: CC(CCC[C@H](C1CC[C@@]2([C@]1(C)CC=C1C2=CCC([C@]1(C)CCC(=O)O)C(=C)C)C)C(=O)O)C InChI: InChI=1S/C30H46O4/c1-19(2)9-8-10-21(27(33)34)23-13-17-30(7)25-12-11-22(20(3)4)28(5,16-15-26(31)32)24(25)14-18-29(23,30)6/h12,14,19,21-23H,3,8-11,13,15-18H2,1-2,4-7H3,(H,31,32)(H,33,34)/t21-,22?,23?,28+,29-,30+/m1/s1 InChIKey: FQIOHMWCTHCXFK-WWNWCZTASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3,4-seco-5β-lanosta-7,9(11),4(29)-trien-3,21-dioic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 470.69 Log P RDKit 7.66 Topological polar surface area (Å2 ) RDKit 74.6 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.2 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 10 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
TOP 
