[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine

C111H152N10O22 — CID 161242894

About [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine

[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 161242894) has the molecular formula C111H152N10O22 and a molecular weight of 1978.48 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine
• PubChem CID: 161242894
• Molecular Formula: C111H152N10O22
• Molecular Weight: 1978.48 g/mol
• Exact Mass: 1977.11
• IUPAC Name: [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine
• SMILES: CCN(C)CCN.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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)CC)C(=O)O[C@]12C
• InChI: InChI=1S/C54H74N4O11.C52H64N4O11.C5H14N2/c1-13-43-54(9)47(58(52(63)69-54)27-26-57(12)14-2)35(5)44(59)33(3)31-53(8,64-28-20-21-38-30-40-24-18-19-25-41(40)55-32-38)48(36(6)45(60)37(7)49(61)66-43)68-51-46(42(56(10)11)29-34(4)65-51)67-50(62)39-22-16-15-17-23-39;1-11-42-51(7,67-50(61)56-24-23-53-31-56)28-32(2)43(57)33(3)29-52(8,62-25-17-18-37-27-39-21-15-16-22-40(39)54-30-37)46(35(5)44(58)36(6)47(59)64-42)66-49-45(41(55(9)10)26-34(4)63-49)65-48(60)38-19-13-12-14-20-38;1-3-7(2)5-4-6/h15-25,30,32-37,42-43,46-48,51H,13-14,26-29,31H2,1-12H3;12-24,27-28,30-31,33-36,41-42,45-46,49H,11,25-26,29H2,1-10H3;3-6H2,1-2H3/b21-20+;18-17+,32-28+;/t33-,34-,35+,36+,37-,42+,43-,46-,47-,48-,51+,53-,54-;33-,34-,35+,36-,41+,42-,45-,46-,49+,51+,52-;/m11./s1
• InChIKey: VAGBCOGUURNFSI-TYNSBNATSA-N
• XLogP: 15.59
• TPSA: 367.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.48
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine?

The IUPAC name of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine (CID 161242894) is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine.

What is the SMILES notation for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine?

The canonical SMILES for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCN.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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN(C)CC)C(=O)O[C@]12C.

What is the InChIKey of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine?

The InChIKey is VAGBCOGUURNFSI-TYNSBNATSA-N. The full InChI is InChI=1S/C54H74N4O11.C52H64N4O11.C5H14N2/c1-13-43-54(9)47(58(52(63)69-54)27-26-57(12)14-2)35(5)44(59)33(3)31-53(8,64-28-20-21-38-30-40-24-18-19-25-41(40)55-32-38)48(36(6)45(60)37(7)49(61)66-43)68-51-46(42(56(10)11)29-34(4)65-51)67-50(62)39-22-16-15-17-23-39;1-11-42-51(7,67-50(61)56-24-23-53-31-56)28-32(2)43(57)33(3)29-52(8,62-25-17-18-37-27-39-21-15-16-22-40(39)54-30-37)46(35(5)44(58)36(6)47(59)64-42)66-49-45(41(55(9)10)26-34(4)63-49)65-48(60)38-19-13-12-14-20-38;1-3-7(2)5-4-6/h15-25,30,32-37,42-43,46-48,51H,13-14,26-29,31H2,1-12H3;12-24,27-28,30-31,33-36,41-42,45-46,49H,11,25-26,29H2,1-10H3;3-6H2,1-2H3/b21-20+;18-17+,32-28+;/t33-,34-,35+,36+,37-,42+,43-,46-,47-,48-,51+,53-,54-;33-,34-,35+,36-,41+,42-,45-,46-,49+,51+,52-;/m11./s1.

What are the key properties of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine?

[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 1978.48 g/mol, XLogP of 15.59, 28 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-[2-[ethyl(methyl)amino]ethyl]-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] benzoate;N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 161242894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).