N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide

C56H97FN6O12S — CID 143418284

About N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide

N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide (PubChem CID 143418284) has the molecular formula C56H97FN6O12S and a molecular weight of 1097.49 g/mol. Its IUPAC name is N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide
• PubChem CID: 143418284
• Molecular Formula: C56H97FN6O12S
• Molecular Weight: 1097.49 g/mol
• Exact Mass: 1096.69
• IUPAC Name: N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(S(=O)(=O)N(CC)CC)cc4)nn3)C[C@@H](C)O2)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H97FN6O12S/c1-18-46-56(13,66)51(64)40(9)61(15)33-35(4)29-54(10,11)52(38(7)49(39(8)53(65)73-46)74-48-31-55(12,70-17)30-37(6)72-48)75-47-28-43(27-36(5)71-47)60(14)26-25-42-34-63(59-58-42)45(32-57)50(69-16)41-21-23-44(24-22-41)76(67,68)62(19-2)20-3/h21-24,34-40,43,45-52,64,66H,18-20,25-33H2,1-17H3/t35-,36-,37+,38+,39-,40-,43+,45-,46-,47+,48+,49+,50-,51-,52-,55+,56-/m1/s1
• InChIKey: MNXUWGFSRPRIAP-HNVFRQFTSA-N
• XLogP: 7.37
• TPSA: 196.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.49
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide (CID 143418284) is N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(S(=O)(=O)N(CC)CC)cc4)nn3)C[C@@H](C)O2)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The InChIKey is MNXUWGFSRPRIAP-HNVFRQFTSA-N. The full InChI is InChI=1S/C56H97FN6O12S/c1-18-46-56(13,66)51(64)40(9)61(15)33-35(4)29-54(10,11)52(38(7)49(39(8)53(65)73-46)74-48-31-55(12,70-17)30-37(6)72-48)75-47-28-43(27-36(5)71-47)60(14)26-25-42-34-63(59-58-42)45(32-57)50(69-16)41-21-23-44(24-22-41)76(67,68)62(19-2)20-3/h21-24,34-40,43,45-52,64,66H,18-20,25-33H2,1-17H3/t35-,36-,37+,38+,39-,40-,43+,45-,46-,47+,48+,49+,50-,51-,52-,55+,56-/m1/s1.

What are the key properties of N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide has a molecular weight of 1097.49 g/mol, XLogP of 7.37, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,11R,12S,13S,14R)-2-ethyl-3,4-dihydroxy-13-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,10,12,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide is sourced from PubChem (CID 143418284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).