Secondary metabolite: Sterenin L Summary Molecular formula: C27H31NO8
SMILES: CCC(C(N1Cc2c(C1=O)cc(c(c2O)CC=C(C)C)OC(=O)c1c(C)cc(cc1O)O)C(=O)O)C InChI: InChI=1S/C27H31NO8/c1-6-14(4)23(26(33)34)28-12-19-18(25(28)32)11-21(17(24(19)31)8-7-13(2)3)36-27(35)22-15(5)9-16(29)10-20(22)30/h7,9-11,14,23,29-31H,6,8,12H2,1-5H3,(H,33,34) InChIKey: JTVABVBUKOFJFR-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names: sterenin l
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 497.54 Log P RDKit 4.29 Topological polar surface area (Å2 ) RDKit 144.6 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 27 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.07 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 17 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.37 Shape complexity RDKit 0.37 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 2 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 2 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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