1.0 2010-04-08 22:04:55 UTC 2018-05-28 22:10:23 UTC FDB001339 Euglobal VII Constituent of Eucalyptus globulus (Tasmanian blue gum). C28H38O5 454.5983 454.271924326 (7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde (7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde 77794-64-0 CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8- JIUCFHYHXVNZMU-PXNMLYILSA-N belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Germacrane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Aryl alkyl ketones Aryl-aldehydes Butyrophenones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Vinylogous acids 1-benzopyran Aldehyde Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Aryl-aldehyde Benzenoid Benzopyran Butyrophenone Chromane Ether Germacrane sesquiterpenoid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Vinylogous acid logp 5.26 ALOGPS logs -4.90 ALOGPS solubility 5.74e-03 g/l ALOGPS logp 8 ChemAxon pka_strongest_acidic 8.44 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde ChemAxon average_mass 454.5983 ChemAxon mono_mass 454.271924326 ChemAxon smiles CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O ChemAxon formula C28H38O5 ChemAxon inchi InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8- ChemAxon inchikey JIUCFHYHXVNZMU-PXNMLYILSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 131.21 ChemAxon polarizability 51.79 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21196 Specdb::CMs 41709 Specdb::CMs 148433 Specdb::MsMs 64509 Specdb::MsMs 64510 Specdb::MsMs 64511 Specdb::MsMs 121680 Specdb::MsMs 121681 Specdb::MsMs 121682 Specdb::MsMs 2667988 Specdb::MsMs 2667989 Specdb::MsMs 2667990 Specdb::MsMs 3014324 Specdb::MsMs 3014325 Specdb::MsMs 3014326 HMDB30037 #<Reference:0x000055ce31be07f8>