1.0 2020-03-10 17:03:48 UTC 2020-03-13 22:44:04 UTC BMDB0096258 BMDB96258 (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonate (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonate (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulphonic acid C51H79NO17S 1010.24 1009.506871262 (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid [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])(OS(O)(=O)=O)C([H])(C1)OC InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 XTRFTZCQEPQFEB-UUHZDZFISA-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. Organic compounds Phenylpropanoids and polyketides Macrolide lactams Macrolide lactams Alkyl sulfates Alpha amino acid esters Azacyclic compounds Carboxylic acid esters Cyclic ketones 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 Secondary alcohols Sulfuric acid monoesters Tertiary carboxylic acid amides Alcohol Aliphatic heteropolycyclic compound Alkyl sulfate Alpha-amino acid ester Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dialkyl ether Ether Hemiacetal Hydrocarbon derivative Ketone Lactam Lactone Macrolide Macrolide lactam Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Oxirane Piperidine Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tertiary carboxylic acid amide Aliphatic heteropolycyclic compounds logp 2.34 ALOGPS logs -5.01 ALOGPS logp 5.42 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac (4-{2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid ChemAxon average_mass 1010.24 ChemAxon mono_mass 1009.506871262 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])(OS(O)(=O)=O)C([H])(C1)OC ChemAxon formula C51H79NO17S ChemAxon inchi InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 ChemAxon inchikey XTRFTZCQEPQFEB-UUHZDZFISA-N ChemAxon polar_surface_area 251.33 ChemAxon refractivity 258.75 ChemAxon polarizability 108.22 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1269769 Specdb::MsMs 1269770 Specdb::MsMs 1269771 Specdb::MsMs 1384792 Specdb::MsMs 1384793 Specdb::MsMs 1384794 Specdb::MsMs 2280259 Specdb::MsMs 2280260 Specdb::MsMs 2280261 Specdb::MsMs 3089434 Specdb::MsMs 3089435 Specdb::MsMs 3089436 FDB086565 131834040