N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide

C48H81IN6O16S2 — CID 89108622

About N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 89108622) has the molecular formula C48H81IN6O16S2 and a molecular weight of 1189.24 g/mol. Its IUPAC name is N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide
• PubChem CID: 89108622
• Molecular Formula: C48H81IN6O16S2
• Molecular Weight: 1189.24 g/mol
• Exact Mass: 1188.42
• IUPAC Name: N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn(CCNS(=O)(=O)c5ccc(S(C)(=O)=O)cc5)nn4)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C48H81IN6O16S2/c1-27-23-46(7,60)42(29(3)39(69-37-24-47(8,66-12)41(58)32(6)68-37)30(4)43(59)71-45(49)48(9,61)40(57)31(5)54(11)25-27)70-44-38(56)36(22-28(2)67-44)53(10)20-18-33-26-55(52-51-33)21-19-50-73(64,65)35-16-14-34(15-17-35)72(13,62)63/h14-17,26-32,36-42,44-45,50,56-58,60-61H,18-25H2,1-13H3/t27-,28-,29+,30-,31-,32+,36+,37+,38-,39+,40-,41+,42-,44+,45+,46-,47-,48+/m1/s1
• InChIKey: CLXACMQAIWHCEL-MGLZOQGDSA-N
• XLogP: 1.47
• TPSA: 291.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.24
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?

The IUPAC name of N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide (CID 89108622) is N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide.

What is the SMILES notation for N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?

The canonical SMILES for N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn(CCNS(=O)(=O)c5ccc(S(C)(=O)=O)cc5)nn4)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?

The InChIKey is CLXACMQAIWHCEL-MGLZOQGDSA-N. The full InChI is InChI=1S/C48H81IN6O16S2/c1-27-23-46(7,60)42(29(3)39(69-37-24-47(8,66-12)41(58)32(6)68-37)30(4)43(59)71-45(49)48(9,61)40(57)31(5)54(11)25-27)70-44-38(56)36(22-28(2)67-44)53(10)20-18-33-26-55(52-51-33)21-19-50-73(64,65)35-16-14-34(15-17-35)72(13,62)63/h14-17,26-32,36-42,44-45,50,56-58,60-61H,18-25H2,1-13H3/t27-,28-,29+,30-,31-,32+,36+,37+,38-,39+,40-,41+,42-,44+,45+,46-,47-,48+/m1/s1.

What are the key properties of N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?

N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 1189.24 g/mol, XLogP of 1.47, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 89108622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).