[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C61H92N2O18 — CID 72547257

About [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 72547257) has the molecular formula C61H92N2O18 and a molecular weight of 1141.40 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
• PubChem CID: 72547257
• Molecular Formula: C61H92N2O18
• Molecular Weight: 1141.40 g/mol
• Exact Mass: 1140.63
• IUPAC Name: [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[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@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C61H92N2O18/c1-18-43-61(11)52(80-58(68)81-61)35(4)46(64)33(2)30-59(9,69-16)51(78-56-47(65)42(62(12)13)29-34(3)72-56)36(5)48(37(6)54(66)75-43)76-44-31-60(10,70-17)53(39(8)73-44)79-57-50(77-55(67)41-27-23-20-24-28-41)45(63(14)15)49(38(7)74-57)71-32-40-25-21-19-22-26-40/h19-28,33-39,42-45,47-53,56-57,65H,18,29-32H2,1-17H3/t33-,34-,35+,36+,37-,38-,39+,42+,43-,44+,45+,47-,48+,49-,50-,51-,52-,53+,56+,57+,59+,60-,61-/m1/s1
• InChIKey: PMYMGTUYKMQUMZ-YRJUVBHASA-N
• XLogP: 7.13
• TPSA: 214.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.40
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 72547257) is [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OCc4ccccc4)[C@H](N(C)C)[C@H]3OC(=O)c3ccccc3)[C@H](C)O2)[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@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?

The InChIKey is PMYMGTUYKMQUMZ-YRJUVBHASA-N. The full InChI is InChI=1S/C61H92N2O18/c1-18-43-61(11)52(80-58(68)81-61)35(4)46(64)33(2)30-59(9,69-16)51(78-56-47(65)42(62(12)13)29-34(3)72-56)36(5)48(37(6)54(66)75-43)76-44-31-60(10,70-17)53(39(8)73-44)79-57-50(77-55(67)41-27-23-20-24-28-41)45(63(14)15)49(38(7)74-57)71-32-40-25-21-19-22-26-40/h19-28,33-39,42-45,47-53,56-57,65H,18,29-32H2,1-17H3/t33-,34-,35+,36+,37-,38-,39+,42+,43-,44+,45+,47-,48+,49-,50-,51-,52-,53+,56+,57+,59+,60-,61-/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate?

[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 1141.40 g/mol, XLogP of 7.13, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 72547257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).