Secondary metabolite: Gibbosicolid B Summary Molecular formula: C30H40O6
SMILES: C[C@H]1C[C@@H](OC1=O)/C=C(/[C@H]1C[C@@H]([C@@]2([C@]1(C)C(=O)C=C1[C@]32O[C@@H]3C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C InChI: InChI=1S/C30H40O6/c1-15(10-17-11-16(2)25(34)35-17)18-12-23(33)29(7)28(18,6)22(32)13-20-27(5)9-8-21(31)26(3,4)19(27)14-24-30(20,29)36-24/h10,13,16-19,23-24,33H,8-9,11-12,14H2,1-7H3/b15-10+/t16-,17-,18+,19-,23-,24+,27-,28-,29+,30-/m0/s1 InChIKey: DBCOZDMIVDWFEY-PMTMIFSDSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Steroids and steroid derivatives
Sub class: Steroid lactones
Synonymous chemical names: gibbosicolid b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 496.64 Log P RDKit 4.34 Topological polar surface area (Å2 ) RDKit 93.2 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 36 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 10 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 23 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.77 Shape complexity RDKit 0.77 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 2 Number of aliphatic rings RDKit 6 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 6 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 2 Number of saturated rings RDKit 5 Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
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