Secondary metabolite: 19-O-stearoylsarcodonin A Summary Molecular formula: C38H62O4
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](C1=C2C3=CC=C(C[C@@H]([C@]3(C)CC[C@]2(CC1)C)O)C=O)C InChI: InChI=1S/C38H62O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h21-22,28,30,34,40H,5-20,23-27,29H2,1-4H3/t30-,34+,37-,38-/m1/s1 InChIKey: HXEOGVPSWPBMSI-NHVZWACOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Diterpenoids
Synonymous chemical names: 19-o-stearoylsarcodonin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 582.91 Log P RDKit 10.14 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 38 Number of heavy atoms RDKit 42 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.11 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 30 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.79 Shape complexity RDKit 0.79 Number of rotatable bonds SwissADME 21 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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