1.0 2019-08-20 16:14:46 UTC 2020-04-06 23:42:03 UTC FDB086500 (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone C51H79NO14 930.186 929.550056228 (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone [H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 BVWYFFNZCOYQSA-RVTOTPHVSA-N belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Macrolide lactams Organic compounds Phenylpropanoids and polyketides Macrolide lactams Aliphatic heteropolycyclic compounds Alpha amino acid esters Azacyclic compounds Carboxylic acid esters Cyclic alcohols and derivatives Cyclic ketones Cyclohexanols Dialkyl ethers Epoxides Hemiacetals Hydrocarbon derivatives Lactams Lactones Macrolides and analogues Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Piperidines Tertiary carboxylic acid amides Alcohol Aliphatic heteropolycyclic compound Alpha-amino acid ester Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Cyclohexanol Dialkyl ether Ether Hemiacetal Hydrocarbon derivative Ketone Lactam Lactone Macrolide Macrolide lactam Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Oxirane Piperidine Secondary alcohol Tertiary carboxylic acid amide logp 4.02 ALOGPS logs -5.62 ALOGPS solubility 2.23e-03 g/l ALOGPS logp 6.82 ChemAxon pka_strongest_acidic 9.96 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone ChemAxon average_mass 930.186 ChemAxon mono_mass 929.550056228 ChemAxon smiles [H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC ChemAxon formula C51H79NO14 ChemAxon inchi InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 ChemAxon inchikey BVWYFFNZCOYQSA-RVTOTPHVSA-N ChemAxon polar_surface_area 207.96 ChemAxon refractivity 248.76 ChemAxon polarizability 102.47 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1284514 Specdb::MsMs 1284515 Specdb::MsMs 1284516 Specdb::MsMs 1399333 Specdb::MsMs 1399334 Specdb::MsMs 1399335 Specdb::MsMs 2469972 Specdb::MsMs 2469973 Specdb::MsMs 2469974 Specdb::MsMs 2492519 Specdb::MsMs 2492520 Specdb::MsMs 2492521 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823