Secondary metabolite: (24E)-9a,11a-epoxy-3b-hydroxylanosta-7,24-dien-26-al Summary Molecular formula: C30H46O3
SMILES: O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)C[C@H]1O[C@]31C2=CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C)C)/C InChI: InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-15-27(5)23-12-11-22-26(3,4)24(32)14-16-28(22,6)30(23)25(33-30)17-29(21,27)7/h9,12,18,20-22,24-25,32H,8,10-11,13-17H2,1-7H3/b19-9+/t20-,21-,22?,24+,25-,27+,28+,29-,30+/m1/s1 InChIKey: YMOPKZYYURKDKI-SRIMDAHUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: (24e)-9a,11a-epoxy-3b-hydroxylanosta-7,24-dien-26-al
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 454.69 Log P RDKit 6.65 Topological polar surface area (Å2 ) RDKit 49.83 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 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 5 Number of sp3 hybridized carbon atoms RDKit 25 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.83 Shape complexity RDKit 0.83 Number of rotatable bonds SwissADME 5 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 3 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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