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

C50H85FN6O13S — CID 134319782

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

4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide (PubChem CID 134319782) has the molecular formula C50H85FN6O13S and a molecular weight of 1029.32 g/mol. Its IUPAC name is 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide
• PubChem CID: 134319782
• Molecular Formula: C50H85FN6O13S
• Molecular Weight: 1029.32 g/mol
• Exact Mass: 1028.59
• IUPAC Name: 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCc3cn([C@H](CF)Cc4ccc(S(N)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H85FN6O13S/c1-14-40-50(10,63)43(59)32(6)56(12)26-28(2)23-48(8,62)45(30(4)41(31(5)46(61)69-40)39-24-49(9,66-13)44(60)33(7)68-39)70-47-42(58)38(21-29(3)67-47)55(11)20-19-35-27-57(54-53-35)36(25-51)22-34-15-17-37(18-16-34)71(52,64)65/h15-18,27-33,36,38-45,47,58-60,62-63H,14,19-26H2,1-13H3,(H2,52,64,65)/t28-,29-,30+,31-,32-,33+,36+,38+,39?,40-,41?,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1
• InChIKey: MGZDHJVVMQNISL-OTJFJWJCSA-N
• XLogP: 2.78
• TPSA: 261.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.32
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide (CID 134319782) is 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide.

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

The canonical SMILES for 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCc3cn([C@H](CF)Cc4ccc(S(N)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is MGZDHJVVMQNISL-OTJFJWJCSA-N. The full InChI is InChI=1S/C50H85FN6O13S/c1-14-40-50(10,63)43(59)32(6)56(12)26-28(2)23-48(8,62)45(30(4)41(31(5)46(61)69-40)39-24-49(9,66-13)44(60)33(7)68-39)70-47-42(58)38(21-29(3)67-47)55(11)20-19-35-27-57(54-53-35)36(25-51)22-34-15-17-37(18-16-34)71(52,64)65/h15-18,27-33,36,38-45,47,58-60,62-63H,14,19-26H2,1-13H3,(H2,52,64,65)/t28-,29-,30+,31-,32-,33+,36+,38+,39?,40-,41?,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1.

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

4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide has a molecular weight of 1029.32 g/mol, XLogP of 2.78, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoropropyl]benzenesulfonamide is sourced from PubChem (CID 134319782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).