[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine

C186H264N22O43 — CID 157157186

IUPAC[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine
SMILESCC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@H]1OC(=O)n1ccnc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.NCCCCn1cnc2cccnc21
InChIInChI=1S/C48H67N5O11.C47H65N5O11.C41H63N5O10.C40H55N3O11.C10H14N4/c1-12-35-39-36(53(46(58)63-39)24-17-16-23-52-27-50-33-21-18-22-49-42(33)52)30(4)37(54)28(2)26-48(8,59-11)41(31(5)40(55)47(6,7)45(57)61-35)64-44-38(34(51(9)10)25-29(3)60-44)62-43(56)32-19-14-13-15-20-32;1-11-35-40-36(52(46(57)62-40)23-16-15-22-51-26-49-33-20-17-21-48-42(33)51)29(4)37(53)27(2)25-47(7,58-10)41(30(5)38(54)31(6)43(55)60-35)63-45-39(34(50(8)9)24-28(3)59-45)61-44(56)32-18-13-12-14-19-32;1-12-29-33-30(46(39(51)55-33)19-14-13-18-45-22-43-27-16-15-17-42-36(27)45)25(4)31(47)23(2)21-41(8,52-11)35(26(5)34(49)40(6,7)38(50)54-29)56-37-32(48)28(44(9)10)20-24(3)53-37;1-11-30-31(52-39(48)43-18-17-41-22-43)19-23(2)32(44)24(3)21-40(7,49-10)35(26(5)33(45)27(6)36(46)51-30)54-38-34(29(42(8)9)20-25(4)50-38)53-37(47)28-15-13-12-14-16-28;11-5-1-2-7-14-8-13-9-4-3-6-12-10(9)14/h13-15,18-22,27-31,34-36,38-39,41,44H,12,16-17,23-26H2,1-11H3;12-14,17-21,26-31,34-36,39-41,45H,11,15-16,22-25H2,1-10H3;15-17,22-26,28-30,32-33,35,37,48H,12-14,18-21H2,1-11H3;12-19,22,24-27,29-31,34-35,38H,11,20-21H2,1-10H3;3-4,6,8H,1-2,5,7,11H2/b;;;23-19+;/t28-,29-,30-,31+,34+,35-,36-,38-,39?,41-,44?,48+;27-,28-,29-,30+,31-,34+,35-,36-,39-,40?,41-,45?,47+;23-,24-,25-,26+,28+,29-,30-,32-,33?,35-,37?,41+;24-,25-,26+,27-,29+,30-,31+,34-,35-,38?,40+;/m1111./s1
InChIKeyALYHPPMEBBBDEA-KHFISXMOSA-N
MW3496.27 g/mol
LogP22.79
Rot. Bonds46

About [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine

[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine (PubChem CID 157157186) has the molecular formula C186H264N22O43 and a molecular weight of 3496.27 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine.

Molecular Properties

Compound Name[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine
PubChem CID157157186
Molecular FormulaC186H264N22O43
Molecular Weight3496.27 g/mol
Exact Mass3493.91
IUPAC Name[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine
SMILESCC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@H]1OC(=O)n1ccnc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.NCCCCn1cnc2cccnc21
InChIInChI=1S/C48H67N5O11.C47H65N5O11.C41H63N5O10.C40H55N3O11.C10H14N4/c1-12-35-39-36(53(46(58)63-39)24-17-16-23-52-27-50-33-21-18-22-49-42(33)52)30(4)37(54)28(2)26-48(8,59-11)41(31(5)40(55)47(6,7)45(57)61-35)64-44-38(34(51(9)10)25-29(3)60-44)62-43(56)32-19-14-13-15-20-32;1-11-35-40-36(52(46(57)62-40)23-16-15-22-51-26-49-33-20-17-21-48-42(33)51)29(4)37(53)27(2)25-47(7,58-10)41(30(5)38(54)31(6)43(55)60-35)63-45-39(34(50(8)9)24-28(3)59-45)61-44(56)32-18-13-12-14-19-32;1-12-29-33-30(46(39(51)55-33)19-14-13-18-45-22-43-27-16-15-17-42-36(27)45)25(4)31(47)23(2)21-41(8,52-11)35(26(5)34(49)40(6,7)38(50)54-29)56-37-32(48)28(44(9)10)20-24(3)53-37;1-11-30-31(52-39(48)43-18-17-41-22-43)19-23(2)32(44)24(3)21-40(7,49-10)35(26(5)33(45)27(6)36(46)51-30)54-38-34(29(42(8)9)20-25(4)50-38)53-37(47)28-15-13-12-14-16-28;11-5-1-2-7-14-8-13-9-4-3-6-12-10(9)14/h13-15,18-22,27-31,34-36,38-39,41,44H,12,16-17,23-26H2,1-11H3;12-14,17-21,26-31,34-36,39-41,45H,11,15-16,22-25H2,1-10H3;15-17,22-26,28-30,32-33,35,37,48H,12-14,18-21H2,1-11H3;12-19,22,24-27,29-31,34-35,38H,11,20-21H2,1-10H3;3-4,6,8H,1-2,5,7,11H2/b;;;23-19+;/t28-,29-,30-,31+,34+,35-,36-,38-,39?,41-,44?,48+;27-,28-,29-,30+,31-,34+,35-,36-,39-,40?,41-,45?,47+;23-,24-,25-,26+,28+,29-,30-,32-,33?,35-,37?,41+;24-,25-,26+,27-,29+,30-,31+,34-,35-,38?,40+;/m1111./s1
InChIKeyALYHPPMEBBBDEA-KHFISXMOSA-N
XLogP22.79
TPSA746.21 Ų
H-Bond Donors2
H-Bond Acceptors62
Rotatable Bonds46
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003496.27
LogP ≤ 522.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1062

Analyze [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine with MolForge

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What is the IUPAC name of [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine?
The IUPAC name of [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine (CID 157157186) is [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine.
What is the SMILES notation for [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine?
The canonical SMILES for [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine is CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@H]1OC(=O)n1ccnc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2CCCCn1cnc2cccnc21.NCCCCn1cnc2cccnc21.
What is the InChIKey of [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine?
The InChIKey is ALYHPPMEBBBDEA-KHFISXMOSA-N. The full InChI is InChI=1S/C48H67N5O11.C47H65N5O11.C41H63N5O10.C40H55N3O11.C10H14N4/c1-12-35-39-36(53(46(58)63-39)24-17-16-23-52-27-50-33-21-18-22-49-42(33)52)30(4)37(54)28(2)26-48(8,59-11)41(31(5)40(55)47(6,7)45(57)61-35)64-44-38(34(51(9)10)25-29(3)60-44)62-43(56)32-19-14-13-15-20-32;1-11-35-40-36(52(46(57)62-40)23-16-15-22-51-26-49-33-20-17-21-48-42(33)51)29(4)37(53)27(2)25-47(7,58-10)41(30(5)38(54)31(6)43(55)60-35)63-45-39(34(50(8)9)24-28(3)59-45)61-44(56)32-18-13-12-14-19-32;1-12-29-33-30(46(39(51)55-33)19-14-13-18-45-22-43-27-16-15-17-42-36(27)45)25(4)31(47)23(2)21-41(8,52-11)35(26(5)34(49)40(6,7)38(50)54-29)56-37-32(48)28(44(9)10)20-24(3)53-37;1-11-30-31(52-39(48)43-18-17-41-22-43)19-23(2)32(44)24(3)21-40(7,49-10)35(26(5)33(45)27(6)36(46)51-30)54-38-34(29(42(8)9)20-25(4)50-38)53-37(47)28-15-13-12-14-16-28;11-5-1-2-7-14-8-13-9-4-3-6-12-10(9)14/h13-15,18-22,27-31,34-36,38-39,41,44H,12,16-17,23-26H2,1-11H3;12-14,17-21,26-31,34-36,39-41,45H,11,15-16,22-25H2,1-10H3;15-17,22-26,28-30,32-33,35,37,48H,12-14,18-21H2,1-11H3;12-19,22,24-27,29-31,34-35,38H,11,20-21H2,1-10H3;3-4,6,8H,1-2,5,7,11H2/b;;;23-19+;/t28-,29-,30-,31+,34+,35-,36-,38-,39?,41-,44?,48+;27-,28-,29-,30+,31-,34+,35-,36-,39-,40?,41-,45?,47+;23-,24-,25-,26+,28+,29-,30-,32-,33?,35-,37?,41+;24-,25-,26+,27-,29+,30-,31+,34-,35-,38?,40+;/m1111./s1.
What are the key properties of [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine?
[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine has a molecular weight of 3496.27 g/mol, XLogP of 22.79, 46 rotatable bonds, 2 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;[(3R,4S,6R)-4-(dimethylamino)-2-[[(2R,5R,7R,8R,9S,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;(2R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-5,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;4-imidazo[4,5-b]pyridin-3-ylbutan-1-amine is sourced from PubChem (CID 157157186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).