[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C100H139FN12O22 — CID 159543450

About [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 159543450) has the molecular formula C100H139FN12O22 and a molecular weight of 1880.27 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 159543450
• Molecular Formula: C100H139FN12O22
• Molecular Weight: 1880.27 g/mol
• Exact Mass: 1879.01
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C50H69FN6O11.C50H70N6O11/c1-12-38-50(8)41(57(47(62)68-50)24-17-16-23-56-28-36(53-54-56)34-21-18-22-35(52)26-34)31(4)39(58)29(2)27-48(6,63-11)43(32(5)42(59)49(7,51)46(61)65-38)67-45-40(37(55(9)10)25-30(3)64-45)66-44(60)33-19-14-13-15-20-33;1-12-39-50(8)43(56(48(61)67-50)24-17-16-23-55-28-37(52-53-55)35-21-18-22-36(51)26-35)31(4)40(57)29(2)27-49(7,62-11)44(32(5)41(58)33(6)45(59)64-39)66-47-42(38(54(9)10)25-30(3)63-47)65-46(60)34-19-14-13-15-20-34/h13-15,18-22,26,28-32,37-38,40-41,43,45H,12,16-17,23-25,27,52H2,1-11H3;13-15,18-22,26,28-33,38-39,42-44,47H,12,16-17,23-25,27,51H2,1-11H3/t29-,30-,31+,32+,37+,38-,40-,41-,43-,45+,48+,49+,50-;29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,47+,49+,50-/m11/s1
• InChIKey: MEMSWGJKMZULSF-KIFANKLRSA-N
• XLogP: 12.84
• TPSA: 407.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.27
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 159543450) is [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[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]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is MEMSWGJKMZULSF-KIFANKLRSA-N. The full InChI is InChI=1S/C50H69FN6O11.C50H70N6O11/c1-12-38-50(8)41(57(47(62)68-50)24-17-16-23-56-28-36(53-54-56)34-21-18-22-35(52)26-34)31(4)39(58)29(2)27-48(6,63-11)43(32(5)42(59)49(7,51)46(61)65-38)67-45-40(37(55(9)10)25-30(3)64-45)66-44(60)33-19-14-13-15-20-33;1-12-39-50(8)43(56(48(61)67-50)24-17-16-23-55-28-37(52-53-55)35-21-18-22-36(51)26-35)31(4)40(57)29(2)27-49(7,62-11)44(32(5)41(58)33(6)45(59)64-39)66-47-42(38(54(9)10)25-30(3)63-47)65-46(60)34-19-14-13-15-20-34/h13-15,18-22,26,28-32,37-38,40-41,43,45H,12,16-17,23-25,27,52H2,1-11H3;13-15,18-22,26,28-33,38-39,42-44,47H,12,16-17,23-25,27,51H2,1-11H3/t29-,30-,31+,32+,37+,38-,40-,41-,43-,45+,48+,49+,50-;29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,47+,49+,50-/m11/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 1880.27 g/mol, XLogP of 12.84, 26 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 159543450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).