Secondary metabolite: (R,S)-antcin H Summary Molecular formula: C28H40O6
SMILES: CC(C(=C)CC[C@H](C1CCC2[C@]1(O)CC(=O)C1=C2C(=O)CC2[C@]1(C)CC[C@H]([C@H]2C)O)C)C(=O)O InChI: InChI=1S/C28H40O6/c1-14(16(3)26(32)33)6-7-15(2)18-8-9-19-24-22(30)12-20-17(4)21(29)10-11-27(20,5)25(24)23(31)13-28(18,19)34/h15-21,29,34H,1,6-13H2,2-5H3,(H,32,33)/t15-,16?,17+,18?,19?,20?,21-,27+,28+/m1/s1 InChIKey: XASDPPRLCXWXLO-VBBGSXOOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid acids
Synonymous chemical names: (r,s)-antcin h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 472.62 Log P RDKit 4.09 Topological polar surface area (Å2 ) RDKit 111.9 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 28 Number of heavy atoms RDKit 34 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.32 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 21 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.75 Shape complexity RDKit 0.75 Number of rotatable bonds SwissADME 6 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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