1.0 2010-04-08 22:10:57 UTC 2019-11-26 03:09:12 UTC FDB013871 Isocyclocalamin Constituent of a Citrus reticulata/Fortunella hybrid. Isocyclocalamin is found in citrus. Isocyclocalamin C27H34O9 502.5535 502.220282686 methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate 111004-32-1 COC(=O)CC1OC(C)(C)C2C(O)C(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3 BPAWUWIFAKISJD-UHFFFAOYSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Steroid lactones Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Aromatic heteropolycyclic compounds 1,4-dioxepanes 11-oxosteroids 12-hydroxysteroids Cyclic alcohols and derivatives Delta valerolactones Dialkyl ethers Dicarboxylic acids and derivatives Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Ketones Methyl esters Naphthalenes Naphthopyrans Organic oxides Oxacyclic compounds Oxanes Pyrans Secondary alcohols Tetrahydrofurans 1,4-dioxepane 11-oxosteroid 12-hydroxysteroid 2-oxosteroid Alcohol Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta_valerolactone Dialkyl ether Dicarboxylic acid or derivatives Dioxepane Ether Furan Heteroaromatic compound Hydrocarbon derivative Hydroxysteroid Ketone Lactone Methyl ester Naphthalene Naphthopyran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxirane Oxosteroid Pyran Secondary alcohol Steroid lactone Tetrahydrofuran logp 3.31 ALOGPS logs -3.82 ALOGPS solubility 7.66e-02 g/l ALOGPS logp 2.39 ChemAxon pka_strongest_acidic 13.03 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate ChemAxon average_mass 502.5535 ChemAxon mono_mass 502.220282686 ChemAxon smiles COC(=O)CC1OC(C)(C)C2C(O)C(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C ChemAxon formula C27H34O9 ChemAxon inchi InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3 ChemAxon inchikey BPAWUWIFAKISJD-UHFFFAOYSA-N ChemAxon polar_surface_area 124.8 ChemAxon refractivity 122.6 ChemAxon polarizability 51.46 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9509 Specdb::CMs 44262 Specdb::MsMs 104898 Specdb::MsMs 104899 Specdb::MsMs 104900 Specdb::MsMs 171264 Specdb::MsMs 171265 Specdb::MsMs 171266 Specdb::MsMs 2283355 Specdb::MsMs 2283356 Specdb::MsMs 2283357 Specdb::MsMs 3085786 Specdb::MsMs 3085787 Specdb::MsMs 3085788 HMDB35222 #<Reference:0x000055ce326e9aa0> Citrus Unknown generic