4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide

C55H81Cl2N7O14S — CID 58166237

About 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide

4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 58166237) has the molecular formula C55H81Cl2N7O14S and a molecular weight of 1167.26 g/mol. Its IUPAC name is 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide
• PubChem CID: 58166237
• Molecular Formula: C55H81Cl2N7O14S
• Molecular Weight: 1167.26 g/mol
• Exact Mass: 1165.49
• IUPAC Name: 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide
• 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](OC)[C@@H]2N(C)C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@@]21C
• InChI: InChI=1S/C55H81Cl2N7O14S/c1-16-36-55(10)38(45(51(69)78-55)79-18-17-64-25-61-40-41(64)32(22-60-48(40)58)49(67)62-39-33(56)23-59-24-34(39)57)28(4)43(65)26(2)20-54(9,72-15)47(77-52-42(63(11)12)35(70-13)19-27(3)73-52)29(5)44(30(6)50(68)75-36)76-37-21-53(8,71-14)46(66)31(7)74-37/h22-31,35-38,42,44-47,52,66H,16-21H2,1-15H3,(H2,58,60)(H,59,62,67)/t26-,27-,28-,29+,30-,31+,35-,36-,37+,38+,42+,44+,45?,46+,47-,52+,53-,54-,55-/m1/s1
• InChIKey: ZOCPKWVGSUEEQJ-FQWVQTARSA-N
• XLogP: 7.00
• TPSA: 256.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.26
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide?

The IUPAC name of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide (CID 58166237) is 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide.

What is the SMILES notation for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide?

The canonical SMILES for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide 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](OC)[C@@H]2N(C)C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@@]21C.

What is the InChIKey of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide?

The InChIKey is ZOCPKWVGSUEEQJ-FQWVQTARSA-N. The full InChI is InChI=1S/C55H81Cl2N7O14S/c1-16-36-55(10)38(45(51(69)78-55)79-18-17-64-25-61-40-41(64)32(22-60-48(40)58)49(67)62-39-33(56)23-59-24-34(39)57)28(4)43(65)26(2)20-54(9,72-15)47(77-52-42(63(11)12)35(70-13)19-27(3)73-52)29(5)44(30(6)50(68)75-36)76-37-21-53(8,71-14)46(66)31(7)74-37/h22-31,35-38,42,44-47,52,66H,16-21H2,1-15H3,(H2,58,60)(H,59,62,67)/t26-,27-,28-,29+,30-,31+,35-,36-,37+,38+,42+,44+,45?,46+,47-,52+,53-,54-,55-/m1/s1.

What are the key properties of 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide?

4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 1167.26 g/mol, XLogP of 7.00, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(3,5-dichloro-4-pyridinyl)-1-[2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3S,4R,6R)-3-(dimethylamino)-4-methoxy-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]ethyl]imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 58166237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).