3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide

C52H85FN4O14 — CID 89225314

About 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide

3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide (PubChem CID 89225314) has the molecular formula C52H85FN4O14 and a molecular weight of 1009.26 g/mol. Its IUPAC name is 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide
• PubChem CID: 89225314
• Molecular Formula: C52H85FN4O14
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1008.60
• IUPAC Name: 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide
• 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)CCC(=O)N[C@H](CF)[C@H](O)c3ccc(-c4cnoc4)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/C52H85FN4O14/c1-14-40-52(10,65)45(61)32(6)57(12)26-28(2)22-50(8,64)47(30(4)42(31(5)48(63)70-40)39-23-51(9,66-13)46(62)33(7)69-39)71-49-44(60)38(21-29(3)68-49)56(11)20-19-41(58)55-37(24-53)43(59)35-17-15-34(16-18-35)36-25-54-67-27-36/h15-18,25,27-33,37-40,42-47,49,59-62,64-65H,14,19-24,26H2,1-13H3,(H,55,58)/t28-,29-,30+,31-,32-,33+,37-,38+,39?,40-,42?,43-,44-,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: LXMGZWAQHJWYKJ-HHCDVCTISA-N
• XLogP: 3.78
• TPSA: 246.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide?

The IUPAC name of 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide (CID 89225314) is 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)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,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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide?

The canonical SMILES for 3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide 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)CCC(=O)N[C@H](CF)[C@H](O)c3ccc(-c4cnoc4)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,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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide?

The InChIKey is LXMGZWAQHJWYKJ-HHCDVCTISA-N. The full InChI is InChI=1S/C52H85FN4O14/c1-14-40-52(10,65)45(61)32(6)57(12)26-28(2)22-50(8,64)47(30(4)42(31(5)48(63)70-40)39-23-51(9,66-13)46(62)33(7)69-39)71-49-44(60)38(21-29(3)68-49)56(11)20-19-41(58)55-37(24-53)43(59)35-17-15-34(16-18-35)36-25-54-67-27-36/h15-18,25,27-33,37-40,42-47,49,59-62,64-65H,14,19-24,26H2,1-13H3,(H,55,58)/t28-,29-,30+,31-,32-,33+,37-,38+,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,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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide?

3-[[(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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide has a molecular weight of 1009.26 g/mol, XLogP of 3.78, 14 rotatable bonds, 7 hydrogen bond donors, and 17 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,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]-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-4-yl)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 89225314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).