3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide

C52H90FN3O16S — CID 89225328

About 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide

3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide (PubChem CID 89225328) has the molecular formula C52H90FN3O16S and a molecular weight of 1064.36 g/mol. Its IUPAC name is 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide
• PubChem CID: 89225328
• Molecular Formula: C52H90FN3O16S
• Molecular Weight: 1064.36 g/mol
• Exact Mass: 1063.60
• IUPAC Name: 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide
• 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](N(C)CCC(=O)N[C@H](CF)Cc3ccc(S(=O)(=O)CCOC)cc3)[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/C52H90FN3O16S/c1-15-40-52(10,63)45(59)34(6)56(12)29-30(2)26-50(8,62)47(32(4)44(33(5)48(61)70-40)71-42-27-51(9,67-14)46(60)35(7)69-42)72-49-43(58)39(24-31(3)68-49)55(11)21-20-41(57)54-37(28-53)25-36-16-18-38(19-17-36)73(64,65)23-22-66-13/h16-19,30-35,37,39-40,42-47,49,58-60,62-63H,15,20-29H2,1-14H3,(H,54,57)/t30-,31-,32+,33-,34-,35+,37+,39+,40-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: IPKQPPUYIVRSPJ-YMUGTENVSA-N
• XLogP: 2.78
• TPSA: 252.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.36
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide (CID 89225328) is 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide.

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

The canonical SMILES for 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide 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](N(C)CCC(=O)N[C@H](CF)Cc3ccc(S(=O)(=O)CCOC)cc3)[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 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide?

The InChIKey is IPKQPPUYIVRSPJ-YMUGTENVSA-N. The full InChI is InChI=1S/C52H90FN3O16S/c1-15-40-52(10,63)45(59)34(6)56(12)29-30(2)26-50(8,62)47(32(4)44(33(5)48(61)70-40)71-42-27-51(9,67-14)46(60)35(7)69-42)72-49-43(58)39(24-31(3)68-49)55(11)21-20-41(57)54-37(28-53)25-36-16-18-38(19-17-36)73(64,65)23-22-66-13/h16-19,30-35,37,39-40,42-47,49,58-60,62-63H,15,20-29H2,1-14H3,(H,54,57)/t30-,31-,32+,33-,34-,35+,37+,39+,40-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1.

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

3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide has a molecular weight of 1064.36 g/mol, XLogP of 2.78, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 89225328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).