Secondary metabolite: Sterhirsutin H Summary Molecular formula: C46H54O11
SMILES: COCC1=C(O)C(=O)[C@H]2[C@]1(C)[C@@H]1C[C@@](C[C@@H]1C2)(C)C(=O)OC1=C2C[C@@H]3[C@H]([C@@]2(C(=C)C1=O)C)C[C@@](C3)(C)C(=O)OC1=C2C[C@@H]3[C@H]([C@@]2(C(=C)C1=O)C)C[C@@](C3)(C)C(=O)O InChI: InChI=1S/C46H54O11/c1-20-32(47)36(26-11-23-13-41(3,38(51)52)16-28(23)44(20,26)6)56-39(53)42(4)15-24-12-27-37(33(48)21(2)45(27,7)29(24)17-42)57-40(54)43(5)14-22-10-25-34(49)35(50)31(19-55-9)46(25,8)30(22)18-43/h22-25,28-30,50H,1-2,10-19H2,3-9H3,(H,51,52)/t22-,23-,24-,25-,28+,29+,30+,41-,42-,43-,44+,45+,46+/m0/s1 InChIKey: GYUZZLDDLNZFON-TYXOBLAXSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: sterhirsutin h
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 782.93 Log P RDKit 6.93 Topological polar surface area (Å2 ) RDKit 170.57 Number of hydrogen bond acceptors RDKit 10 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 46 Number of heavy atoms RDKit 57 Number of heteroatoms RDKit 11 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 13 Stereochemical complexity RDKit 0.28 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 16 Number of sp3 hybridized carbon atoms RDKit 30 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.65 Shape complexity RDKit 0.65 Number of rotatable bonds SwissADME 9 Number of aliphatic carbocycles RDKit 9 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 9 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 9 Number of saturated carbocycles RDKit 6 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 6 Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
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