Secondary metabolite: 29-Hydroxydehydropachymic acid Summary Molecular formula: C33H50O6
SMILES: OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC=C1C2=CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@H](C(=O)O)CCC(=C)C(C)C)O)C)C)OC(=O)C InChI: InChI=1S/C33H50O6/c1-19(2)20(3)9-10-22(29(37)38)28-25(36)17-33(8)24-11-12-26-30(5,23(24)13-16-32(28,33)7)15-14-27(39-21(4)35)31(26,6)18-34/h11,13,19,22,25-28,34,36H,3,9-10,12,14-18H2,1-2,4-8H3,(H,37,38)/t22-,25-,26-,27+,28+,30-,31-,32-,33+/m1/s1 InChIKey: USCUFHFTPQCOLH-YXMYOOBPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 29-hydroxydehydropachymic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 542.76 Log P RDKit 6.08 Topological polar surface area (Å2 ) RDKit 104.06 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 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 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 9 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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