N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

C57H81Cl2IN4O18S — CID 88970664

About N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 88970664) has the molecular formula C57H81Cl2IN4O18S and a molecular weight of 1340.16 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• PubChem CID: 88970664
• Molecular Formula: C57H81Cl2IN4O18S
• Molecular Weight: 1340.16 g/mol
• Exact Mass: 1338.37
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• SMILES: COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCSC1C(=O)O[C@@]2(C)[C@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H]2I
• InChI: InChI=1S/C57H81Cl2IN4O18S/c1-28-24-56(8,74-13)48(80-52-44(66)37(22-29(2)77-52)63(10)54(71)64-16-18-75-19-17-64)31(4)45(79-40-25-55(7,73-12)47(67)33(6)78-40)32(5)50(69)81-53(60)57(9)41(30(3)43(28)65)46(51(70)82-57)83-21-20-76-39-23-34(14-15-38(39)72-11)49(68)62-42-35(58)26-61-27-36(42)59/h14-15,23,26-33,37,40-41,44-48,52-53,66-67H,16-22,24-25H2,1-13H3,(H,61,62,68)/t28-,29-,30-,31+,32-,33+,37+,40+,41+,44-,45+,46?,47+,48-,52+,53+,55-,56-,57+/m1/s1
• InChIKey: NTNJMRWVLCCMPE-MTFQQZCZSA-N
• XLogP: 7.21
• TPSA: 258.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.16
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (CID 88970664) is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCSC1C(=O)O[C@@]2(C)[C@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@@H]2I.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The InChIKey is NTNJMRWVLCCMPE-MTFQQZCZSA-N. The full InChI is InChI=1S/C57H81Cl2IN4O18S/c1-28-24-56(8,74-13)48(80-52-44(66)37(22-29(2)77-52)63(10)54(71)64-16-18-75-19-17-64)31(4)45(79-40-25-55(7,73-12)47(67)33(6)78-40)32(5)50(69)81-53(60)57(9)41(30(3)43(28)65)46(51(70)82-57)83-21-20-76-39-23-34(14-15-38(39)72-11)49(68)62-42-35(58)26-61-27-36(42)59/h14-15,23,26-33,37,40-41,44-48,52-53,66-67H,16-22,24-25H2,1-13H3,(H,61,62,68)/t28-,29-,30-,31+,32-,33+,37+,40+,41+,44-,45+,46?,47+,48-,52+,53+,55-,56-,57+/m1/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 1340.16 g/mol, XLogP of 7.21, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[2-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-methoxyphenoxy]ethylsulfanyl]-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 88970664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).