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

C78H120N6O17 — CID 158840509

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

[(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 158840509) has the molecular formula C78H120N6O17 and a molecular weight of 1413.84 g/mol. Its IUPAC name is [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 158840509
• Molecular Formula: C78H120N6O17
• Molecular Weight: 1413.84 g/mol
• Exact Mass: 1412.87
• IUPAC Name: [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-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(C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@]1(CC)OC(=O)n1ccnc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)(C)n3cnc4cccnc43)C(=O)O[C@]12CC
• InChI: InChI=1S/C43H66N4O9.C35H54N2O8/c1-13-31-43(14-2)35(46(40(52)56-43)20-16-18-42(11,12)47-23-45-30-17-15-19-44-37(30)47)27(6)32(48)25(4)22-41(9,10)36(28(7)34(50)29(8)38(51)54-31)55-39-33(49)24(3)21-26(5)53-39;1-12-27-35(13-2,45-33(41)37-15-14-36-19-37)18-22(5)28(38)21(4)17-34(10,11)30(25(8)29(39)26(9)31(40)43-27)44-32-24(7)20(3)16-23(6)42-32/h15,17,19,23-29,31,33,35-36,39,49H,13-14,16,18,20-22H2,1-12H3;14-15,18-21,23-27,30,32H,12-13,16-17H2,1-11H3/b;22-18+/t24-,25+,26+,27-,28-,29+,31+,33+,35+,36+,39?,43+;20-,21+,23+,24+,25?,26+,27+,30+,32?,35-/m00/s1
• InChIKey: IYEHGYRPJPTMKF-LXARJVGXSA-N
• XLogP: 13.42
• TPSA: 282.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.84
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 158840509) is [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-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(C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)/C(C)=C/[C@]1(CC)OC(=O)n1ccnc1.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)(C)n3cnc4cccnc43)C(=O)O[C@]12CC.

What is the InChIKey of [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is IYEHGYRPJPTMKF-LXARJVGXSA-N. The full InChI is InChI=1S/C43H66N4O9.C35H54N2O8/c1-13-31-43(14-2)35(46(40(52)56-43)20-16-18-42(11,12)47-23-45-30-17-15-19-44-37(30)47)27(6)32(48)25(4)22-41(9,10)36(28(7)34(50)29(8)38(51)54-31)55-39-33(49)24(3)21-26(5)53-39;1-12-27-35(13-2,45-33(41)37-15-14-36-19-37)18-22(5)28(38)21(4)17-34(10,11)30(25(8)29(39)26(9)31(40)43-27)44-32-24(7)20(3)16-23(6)42-32/h15,17,19,23-29,31,33,35-36,39,49H,13-14,16,18,20-22H2,1-12H3;14-15,18-21,23-27,30,32H,12-13,16-17H2,1-11H3/b;22-18+/t24-,25+,26+,27-,28-,29+,31+,33+,35+,36+,39?,43+;20-,21+,23+,24+,25?,26+,27+,30+,32?,35-/m00/s1.

What are the key properties of [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

[(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 1413.84 g/mol, XLogP of 13.42, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,10R,11R,13R)-2,3-diethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-5,7,9,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 158840509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).