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

C86H128N8O21 — CID 159659606

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

[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 159659606) has the molecular formula C86H128N8O21 and a molecular weight of 1610.00 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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 159659606
• Molecular Formula: C86H128N8O21
• Molecular Weight: 1610.00 g/mol
• Exact Mass: 1608.92
• IUPAC Name: [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: 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]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)(C)n3cnc4ncccc43)C(=O)O[C@]12CC.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@]1(CC)OC(=O)n1ccnc1
• InChI: InChI=1S/C44H69N5O10.C42H59N3O11/c1-14-32-44(15-2)36(48(41(54)59-44)21-17-19-42(8,9)49-24-46-38-30(49)18-16-20-45-38)27(5)33(50)25(3)23-43(10,55-13)37(28(6)34(51)29(7)39(53)57-32)58-40-35(52)31(47(11)12)22-26(4)56-40;1-12-32-42(13-2,56-40(50)45-20-19-43-24-45)23-26(4)33(46)25(3)22-41(8,51-11)36(28(6)34(47)29(7)37(48)53-32)55-39-35(31(44(9)10)21-27(5)52-39)54-38(49)30-17-15-14-16-18-30/h16,18,20,24-29,31-32,35-37,40,52H,14-15,17,19,21-23H2,1-13H3;14-20,23-25,27-29,31-32,35-36,39H,12-13,21-22H2,1-11H3/b;26-23+/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,40?,43+,44-;25-,27-,28+,29-,31+,32-,35-,36-,39?,41+,42+/m11/s1
• InChIKey: MSQAQIMWYLMUSR-XFABZWIZSA-N
• XLogP: 11.36
• TPSA: 333.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.00
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 159659606) is [(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is 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]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)(C)n3cnc4ncccc43)C(=O)O[C@]12CC.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@]1(CC)OC(=O)n1ccnc1.

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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is MSQAQIMWYLMUSR-XFABZWIZSA-N. The full InChI is InChI=1S/C44H69N5O10.C42H59N3O11/c1-14-32-44(15-2)36(48(41(54)59-44)21-17-19-42(8,9)49-24-46-38-30(49)18-16-20-45-38)27(5)33(50)25(3)23-43(10,55-13)37(28(6)34(51)29(7)39(53)57-32)58-40-35(52)31(47(11)12)22-26(4)56-40;1-12-32-42(13-2,56-40(50)45-20-19-43-24-45)23-26(4)33(46)25(3)22-41(8,51-11)36(28(6)34(47)29(7)37(48)53-32)55-39-35(31(44(9)10)21-27(5)52-39)54-38(49)30-17-15-14-16-18-30/h16,18,20,24-29,31-32,35-37,40,52H,14-15,17,19,21-23H2,1-13H3;14-20,23-25,27-29,31-32,35-36,39H,12-13,21-22H2,1-11H3/b;26-23+/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,40?,43+,44-;25-,27-,28+,29-,31+,32-,35-,36-,39?,41+,42+/m11/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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

[(2R,3S,4E,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 1610.00 g/mol, XLogP of 11.36, 20 rotatable bonds, 1 hydrogen bond donors, and 28 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-2,3-diethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-1-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 159659606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).