Secondary metabolite: Spiroinonotsuoxodiol Summary Molecular formula: C30H50O3
SMILES: CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]1(C2=O)[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI: InChI=1S/C30H50O3/c1-19(2)10-9-11-20(3)21-12-14-29(8)25(33)30(17-16-27(21,29)6)24(32)18-22-26(4,5)23(31)13-15-28(22,30)7/h10,20-24,31-32H,9,11-18H2,1-8H3/t20-,21-,22+,23+,24+,27-,28+,29+,30-/m1/s1 InChIKey: CRIPBGQVLWFPPG-VUFDTFQMSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: spiroinonotsuoxodiol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 458.73 Log P RDKit 6.71 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 33 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 9 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.9 Shape complexity RDKit 0.9 Number of rotatable bonds SwissADME 4 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 4 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
TOP 
