Secondary metabolite: Ergosterol-3-O-β-d-glucopyranoside Summary Molecular formula: C33H51NO5
SMILES: OC(=O)CCC(C(=O)O)NO[C@H]1CC[C@]2(C(=CC=C3C2CC[C@]2(C3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI: InChI=1S/C33H51NO5/c1-20(2)21(3)7-8-22(4)26-11-12-27-25-10-9-23-19-24(39-34-29(31(37)38)13-14-30(35)36)15-17-32(23,5)28(25)16-18-33(26,27)6/h7-10,20-22,24,26-29,34H,11-19H2,1-6H3,(H,35,36)(H,37,38)/b8-7+/t21-,22+,24-,26+,27?,28?,29?,32-,33+/m0/s1 InChIKey: OKRGGGNYUAEEQK-NYUOFKHQSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Ergostane steroids
Synonymous chemical names: ergosterol-3-o-β-d-glucopyranoside
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 541.77 Log P RDKit 7.18 Topological polar surface area (Å2 ) RDKit 95.86 Number of hydrogen bond acceptors RDKit 4 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 1 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 11 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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