[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol

C106H152N8O22 — CID 158749034

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol (PubChem CID 158749034) has the molecular formula C106H152N8O22 and a molecular weight of 1890.42 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol
• PubChem CID: 158749034
• Molecular Formula: C106H152N8O22
• Molecular Weight: 1890.42 g/mol
• Exact Mass: 1889.10
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol
• SMILES: 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]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CCN(C)CC3)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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CCN(C)CC3)C(=O)O[C@]12C.CO
• InChI: InChI=1S/C56H76N4O11.C49H72N4O10.CH4O/c1-12-45-56(8)49(60(54(65)71-56)33-39-24-26-59(11)27-25-39)36(4)46(61)34(2)31-55(7,66-28-18-19-40-30-42-22-16-17-23-43(42)57-32-40)50(37(5)47(62)38(6)51(63)68-45)70-53-48(44(58(9)10)29-35(3)67-53)69-52(64)41-20-14-13-15-21-41;1-12-39-49(8)43(53(47(58)63-49)28-34-19-21-52(11)22-20-34)31(4)40(54)29(2)26-48(7,59-23-15-16-35-25-36-17-13-14-18-37(36)50-27-35)44(32(5)41(55)33(6)45(57)61-39)62-46-42(56)38(51(9)10)24-30(3)60-46;1-2/h13-23,30,32,34-39,44-45,48-50,53H,12,24-29,31,33H2,1-11H3;13-18,25,27,29-34,38-39,42-44,46,56H,12,19-24,26,28H2,1-11H3;2H,1H3/b19-18+;16-15+;/t34-,35-,36+,37+,38-,44+,45-,48-,49-,50-,53+,55-,56-;29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,46+,48-,49-;/m11./s1
• InChIKey: INFUQDYXWLLDQB-VJIMOPKUSA-N
• XLogP: 13.80
• TPSA: 340.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.42
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol (CID 158749034) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol is 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]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CCN(C)CC3)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/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CCN(C)CC3)C(=O)O[C@]12C.CO.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol?

The InChIKey is INFUQDYXWLLDQB-VJIMOPKUSA-N. The full InChI is InChI=1S/C56H76N4O11.C49H72N4O10.CH4O/c1-12-45-56(8)49(60(54(65)71-56)33-39-24-26-59(11)27-25-39)36(4)46(61)34(2)31-55(7,66-28-18-19-40-30-42-22-16-17-23-43(42)57-32-40)50(37(5)47(62)38(6)51(63)68-45)70-53-48(44(58(9)10)29-35(3)67-53)69-52(64)41-20-14-13-15-21-41;1-12-39-49(8)43(53(47(58)63-49)28-34-19-21-52(11)22-20-34)31(4)40(54)29(2)26-48(7,59-23-15-16-35-25-36-17-13-14-18-37(36)50-27-35)44(32(5)41(55)33(6)45(57)61-39)62-46-42(56)38(51(9)10)24-30(3)60-46;1-2/h13-23,30,32,34-39,44-45,48-50,53H,12,24-29,31,33H2,1-11H3;13-18,25,27,29-34,38-39,42-44,46,56H,12,19-24,26,28H2,1-11H3;2H,1H3/b19-18+;16-15+;/t34-,35-,36+,37+,38-,44+,45-,48-,49-,50-,53+,55-,56-;29-,30-,31+,32+,33-,38+,39-,42-,43-,44-,46+,48-,49-;/m11./s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol has a molecular weight of 1890.42 g/mol, XLogP of 13.80, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-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;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-15-[(1-methylpiperidin-4-yl)methyl]-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;methanol is sourced from PubChem (CID 158749034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).