N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide

C58H86Cl2N4O17S — CID 89472992

About N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide

N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide (PubChem CID 89472992) has the molecular formula C58H86Cl2N4O17S and a molecular weight of 1214.31 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide
• PubChem CID: 89472992
• Molecular Formula: C58H86Cl2N4O17S
• Molecular Weight: 1214.31 g/mol
• Exact Mass: 1212.51
• IUPAC Name: N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C
• InChI: InChI=1S/C58H86Cl2N4O17S/c1-17-41-58(10)44(49(54(71)81-58)82-21-20-75-40-23-35(18-19-39(40)72-14)52(69)62-45-36(59)26-61-27-37(45)60)31(4)46(66)29(2)24-57(9,74-16)51(80-55-47(67)38(22-30(3)76-55)64(13)42(65)28-63(11)12)32(5)48(33(6)53(70)78-41)79-43-25-56(8,73-15)50(68)34(7)77-43/h18-19,23,26-27,29-34,38,41,43-44,47-51,55,67-68H,17,20-22,24-25,28H2,1-16H3,(H,61,62,69)/t29-,30-,31-,32+,33-,34+,38+,41-,43+,44+,47-,48+,49?,50+,51-,55+,56-,57-,58-/m1/s1
• InChIKey: NKWUHCUIPHEGKV-NXHOQOBZSA-N
• XLogP: 6.86
• TPSA: 249.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.31
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide?

The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide (CID 89472992) is N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide.

What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide?

The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)CN(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCOc3cc(C(=O)Nc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C.

What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide?

The InChIKey is NKWUHCUIPHEGKV-NXHOQOBZSA-N. The full InChI is InChI=1S/C58H86Cl2N4O17S/c1-17-41-58(10)44(49(54(71)81-58)82-21-20-75-40-23-35(18-19-39(40)72-14)52(69)62-45-36(59)26-61-27-37(45)60)31(4)46(66)29(2)24-57(9,74-16)51(80-55-47(67)38(22-30(3)76-55)64(13)42(65)28-63(11)12)32(5)48(33(6)53(70)78-41)79-43-25-56(8,73-15)50(68)34(7)77-43/h18-19,23,26-27,29-34,38,41,43-44,47-51,55,67-68H,17,20-22,24-25,28H2,1-16H3,(H,61,62,69)/t29-,30-,31-,32+,33-,34+,38+,41-,43+,44+,47-,48+,49?,50+,51-,55+,56-,57-,58-/m1/s1.

What are the key properties of N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide?

N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide has a molecular weight of 1214.31 g/mol, XLogP of 6.86, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-4-pyridinyl)-3-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[[2-(dimethylamino)acetyl]-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]ethoxy]-4-methoxybenzamide is sourced from PubChem (CID 89472992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).