[(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C77H113N7O17 — CID 160640273

About [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

[(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 160640273) has the molecular formula C77H113N7O17 and a molecular weight of 1408.78 g/mol. Its IUPAC name is [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-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)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 160640273
• Molecular Formula: C77H113N7O17
• Molecular Weight: 1408.78 g/mol
• Exact Mass: 1407.82
• IUPAC Name: [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=C[C@]1(OC(=O)n2ccnc2)/C=C(\C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)C(=O)[C@@H](C)C(=O)O[C@@H]1CC.C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cncnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC
• InChI: InChI=1S/C42H61N5O9.C35H52N2O8/c1-11-32-42(12-2)36(47(40(52)56-42)16-14-13-15-46-21-31(45-23-46)30-19-43-22-44-20-30)27(6)33(48)25(4)18-41(9,10)37(28(7)35(50)29(8)38(51)54-32)55-39-34(49)24(3)17-26(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/h12,19-29,32,34,36-37,39,49H,2,11,13-18H2,1,3-10H3;13-15,18-21,23-27,30,32H,2,12,16-17H2,1,3-11H3/b;22-18+/t24-,25+,26+,27-,28-,29+,32+,34+,36+,37+,39-,42+;20-,21+,23+,24+,25?,26+,27+,30+,32-,35-/m00/s1
• InChIKey: RJBWPUUSLUGKIX-VXDJYPAZSA-N
• XLogP: 12.15
• TPSA: 295.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.78
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-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)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 160640273) is [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-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)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-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)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=C[C@]1(OC(=O)n2ccnc2)/C=C(\C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2C)C(C)C(=O)[C@@H](C)C(=O)O[C@@H]1CC.C=C[C@]12OC(=O)N(CCCCn3cnc(-c4cncnc4)c3)[C@@H]1[C@@H](C)C(=O)[C@H](C)CC(C)(C)[C@H](O[C@@H]1O[C@H](C)C[C@H](C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC.

What is the InChIKey of [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is RJBWPUUSLUGKIX-VXDJYPAZSA-N. The full InChI is InChI=1S/C42H61N5O9.C35H52N2O8/c1-11-32-42(12-2)36(47(40(52)56-42)16-14-13-15-46-21-31(45-23-46)30-19-43-22-44-20-30)27(6)33(48)25(4)18-41(9,10)37(28(7)35(50)29(8)38(51)54-32)55-39-34(49)24(3)17-26(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/h12,19-29,32,34,36-37,39,49H,2,11,13-18H2,1,3-10H3;13-15,18-21,23-27,30,32H,2,12,16-17H2,1,3-11H3/b;22-18+/t24-,25+,26+,27-,28-,29+,32+,34+,36+,37+,39-,42+;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)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

[(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 1408.78 g/mol, XLogP of 12.15, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,10R,11R,13R)-3-ethenyl-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(2S,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-ethenyl-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-pyrimidin-5-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 160640273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).