Secondary metabolite: Sterhirsutin I Summary Molecular formula: C45H54O9
SMILES: O=C1C(=C2[C@](C1=C)(C)[C@H]1[C@@H](C2)C[C@](C1)(C)C(=O)OC1=C2C[C@@H]3[C@H]([C@@]2(C(=C)C1=O)C)C[C@@](C3)(C)C(=O)O)OC(=O)[C@@]1(C)C[C@H]2[C@@H](C1)[C@]1([C@@H](C2)CC(=O)C1C)C InChI: InChI=1S/C45H54O9/c1-20-32(46)13-26-10-23-15-41(5,18-29(23)43(20,26)7)38(51)53-36-28-12-25-16-42(6,19-31(25)45(28,9)22(3)34(36)48)39(52)54-35-27-11-24-14-40(4,37(49)50)17-30(24)44(27,8)21(2)33(35)47/h20,23-26,29-31H,2-3,10-19H2,1,4-9H3,(H,49,50)/t20?,23-,24-,25-,26-,29+,30+,31+,40-,41-,42-,43+,44+,45+/m0/s1 InChIKey: XROYAYHTAHEXNB-DKQKRLLDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: sterhirsutin i
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 738.92 Log P RDKit 7.5 Topological polar surface area (Å2 ) RDKit 141.11 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 45 Number of heavy atoms RDKit 54 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 14 Stereochemical complexity RDKit 0.31 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 14 Number of sp3 hybridized carbon atoms RDKit 31 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.69 Shape complexity RDKit 0.69 Number of rotatable bonds SwissADME 7 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 7 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 7 Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
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