Secondary metabolite: Elfvingic acid D Summary Molecular formula: C30H42O9
SMILES: O=C(C[C@@](C1=C[C@H]([C@@]2([C@]1(C)C(=O)C=C1[C@@]32O[C@H]3C[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)O)(O)C)CC(C(=O)O)C InChI: InChI=1S/C30H42O9/c1-14(24(36)37)8-15(31)12-27(5,38)19-10-21(34)29(7)28(19,6)20(33)9-18-26(4)13-16(32)23(35)25(2,3)17(26)11-22-30(18,29)39-22/h9-10,14,16-17,21-23,32,34-35,38H,8,11-13H2,1-7H3,(H,36,37)/t14?,16-,17+,21-,22+,23+,26+,27+,28+,29-,30-/m1/s1 InChIKey: DRCONWGQHWLZJX-JKCMNWTCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Bile acids, alcohols and derivatives
Synonymous chemical names: elfvingic acid d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 546.66 Log P RDKit 1.95 Topological polar surface area (Å2 ) RDKit 164.89 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 39 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 11 Stereochemical complexity RDKit 0.37 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 6 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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