Secondary metabolite: Cucurbitacin D Summary Molecular formula: C30H44O7
SMILES: O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI: InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 InChIKey: SRPHMISUTWFFKJ-QJNWWGCFSA-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 d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 516.67 Log P RDKit 2.93 Topological polar surface area (Å2 ) RDKit 132.13 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 37 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 4 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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