Secondary metabolite: 3b,7b-Dihydroxy-12b-acetoxy-11,15,23-trioxo-5 a -lanosta-8-en-26-oic acid methyl ester Summary Molecular formula: C33H46O9
SMILES: COC(=O)C(CC(=O)C[C@H](C1=CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2[C@@H](O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI: InChI=1S/C33H46O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h14,16-17,21-23,28,36-37H,10-13,15H2,1-9H3/t16-,17?,21+,22?,23+,28-,31+,32+,33+/m1/s1 InChIKey: GQKGKJKALUUAHP-NNTVZRGMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 3b,7b-dihydroxy-12b-acetoxy-11,15,23-trioxo-5 a -lanosta-8-en-26-oic acid methyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 586.72 Log P RDKit 3.68 Topological polar surface area (Å2 ) RDKit 144.27 Number of hydrogen bond acceptors RDKit 9 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 33 Number of heavy atoms RDKit 42 Number of heteroatoms RDKit 9 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 9 Number of sp3 hybridized carbon atoms RDKit 24 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.73 Shape complexity RDKit 0.73 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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