1.0 2010-04-08 22:12:07 UTC 2019-11-26 03:12:26 UTC FDB015909 Spirostane-3,6-dione Isolated from fruits of Solanum torvum (pea eggplant). Spirostane-3,6-dione is found in fruits. Chlorogenone Spirostane-3,6-dione C27H40O4 428.6041 428.292659768 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-dione 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-dione 3514-59-8 CC1C2C(CC3C4CC(=O)C5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3 CGXQJOWMWZPOPV-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 3-oxosteroids 6-oxosteroids Cyclic ketones Hydrocarbon derivatives Ketals Organic oxides Oxacyclic compounds Oxanes Spirostanes and derivatives Tetrahydrofurans 3-oxosteroid 6-oxosteroid Acetal Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketal Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Spirostane skeleton Steroid Tetrahydrofuran Triterpenoid logp 3.41 ALOGPS logs -5.83 ALOGPS solubility 6.37e-04 g/l ALOGPS melting_point Mp 243.5-244.5° (233-236°) logp 4.62 ChemAxon pka_strongest_acidic 17.77 ChemAxon pka_strongest_basic -4 ChemAxon iupac 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-dione ChemAxon average_mass 428.6041 ChemAxon mono_mass 428.292659768 ChemAxon smiles CC1C2C(CC3C4CC(=O)C5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C27H40O4 ChemAxon inchi InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3 ChemAxon inchikey CGXQJOWMWZPOPV-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 119.06 ChemAxon polarizability 50.51 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21270 Specdb::CMs 131973 Specdb::CMs 139707 Specdb::MsMs 84582 Specdb::MsMs 84583 Specdb::MsMs 84584 Specdb::MsMs 146472 Specdb::MsMs 146473 Specdb::MsMs 146474 Specdb::MsMs 2357322 Specdb::MsMs 2357323 Specdb::MsMs 2357324 Specdb::MsMs 2608758 Specdb::MsMs 2608759 Specdb::MsMs 2608760 HMDB36940 #<Reference:0x000055ce32708a18> Fruits Unknown generic