Secondary metabolite: Neosarcodonin A Summary Molecular formula: C21H32O4
SMILES: OC[C@H](C1=C2[C@H]3CC=C([C@@H]([C@@H]([C@]3(C)CC[C@]2(CC1)C)O)OC)C=O)C InChI: InChI=1S/C21H32O4/c1-13(11-22)15-7-8-20(2)9-10-21(3)16(17(15)20)6-5-14(12-23)18(25-4)19(21)24/h5,12-13,16,18-19,22,24H,6-11H2,1-4H3/t13-,16-,18+,19+,20-,21-/m1/s1 InChIKey: KIJQNYNQHIZOJO-MEJVKNBMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: neosarcodonin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 348.48 Log P RDKit 3.03 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 25 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 6 Stereochemical complexity RDKit 0.29 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 16 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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