Secondary metabolite: Cucurbitacin B linoleyl ester Summary Molecular formula: C50H76O9
SMILES: CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H]1C[C@@]2([C@](C1C(C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](C(=O)C2(C)C)O)C)C InChI: InChI=1S/C50H76O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1 InChIKey: OSJDDAGOQYPSIQ-MZNKEGJMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Cucurbitacins
Synonymous chemical names: cucurbitacin b linoleyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 821.15 Log P RDKit 9.86 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 50 Number of heavy atoms RDKit 59 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 0.18 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 13 Number of sp3 hybridized carbon atoms RDKit 37 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.74 Shape complexity RDKit 0.74 Number of rotatable bonds SwissADME 22 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 3 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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