1.0 2010-04-08 22:09:36 UTC 2015-07-20 22:39:49 UTC FDB011361 Antibiotic X 14889D Ruminant antibiotic feed additive X 14889D C33H58O7 566.8094 566.41825421 3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one 3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one 97671-94-8 CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3 HTVYQCLJTJPTPF-UHFFFAOYSA-N belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Sesterterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Aliphatic heteropolycyclic compounds 1,3-dioxolanes Beta-hydroxy ketones Dialkyl ethers Fatty alcohols Hemiacetals Hydrocarbon derivatives Ketals Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Terpene glycosides Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy ketone Carbonyl group Dialkyl ether Ether Fatty acyl Fatty alcohol Hemiacetal Hydrocarbon derivative Ketal Ketone Meta-dioxolane Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Sesterterpenoid Terpene glycoside Tetrahydrofuran logp 4.94 ALOGPS logs -5.51 ALOGPS solubility 1.74e-03 g/l ALOGPS melting_point Mp 117° logp 7.12 ChemAxon pka_strongest_acidic 11.86 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one ChemAxon average_mass 566.8094 ChemAxon mono_mass 566.41825421 ChemAxon smiles CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C ChemAxon formula C33H58O7 ChemAxon inchi InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3 ChemAxon inchikey HTVYQCLJTJPTPF-UHFFFAOYSA-N ChemAxon polar_surface_area 94.45 ChemAxon refractivity 155.1 ChemAxon polarizability 65.98 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93261 Specdb::MsMs 93262 Specdb::MsMs 93263 Specdb::MsMs 156999 Specdb::MsMs 157000 Specdb::MsMs 157001 Specdb::MsMs 2718522 Specdb::MsMs 2718523 Specdb::MsMs 2718524 Specdb::MsMs 2962992 Specdb::MsMs 2962993 Specdb::MsMs 2962994 Specdb::CMs 12209 Specdb::CMs 43244 Specdb::CMs 282151 Specdb::CMs 362701 Specdb::CMs 362702 Specdb::CMs 362703 Specdb::CMs 362704 Specdb::CMs 362705 Specdb::CMs 362706 Specdb::CMs 362707 Specdb::CMs 362708 Specdb::CMs 362709 Specdb::CMs 362710 Specdb::CMs 362711 Specdb::CMs 362712 Specdb::CMs 362713 Specdb::CMs 362714 Specdb::CMs 362715 Specdb::CMs 362716 Specdb::CMs 362717 HMDB33334 #<Reference:0x000055ce3058f788>