N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide

C54H88FIN4O14 — CID 89225643

About N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide

N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide (PubChem CID 89225643) has the molecular formula C54H88FIN4O14 and a molecular weight of 1163.21 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide
• PubChem CID: 89225643
• Molecular Formula: C54H88FIN4O14
• Molecular Weight: 1163.21 g/mol
• Exact Mass: 1162.53
• IUPAC Name: N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide
• SMILES: [H]/N=C1/[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](O)c3ccc(C4CCN(C(C)=O)CC4)cc3)[C@H]2O)[C@@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C54H88FIN4O14/c1-28-25-53(9,70-13)48(30(3)42(40-26-52(8,69-12)47(66)33(6)72-40)31(4)49(67)74-51(56)54(10,68)46(65)32(5)43(28)57)73-50-45(64)39(24-29(2)71-50)59(11)21-20-41(62)58-38(27-55)44(63)37-16-14-35(15-17-37)36-18-22-60(23-19-36)34(7)61/h14-17,28-33,36,38-40,42,44-48,50-51,57,63-66,68H,18-27H2,1-13H3,(H,58,62)/b57-43-/t28-,29-,30+,31-,32+,33+,38-,39+,40?,42?,44-,45-,46-,47+,48-,50+,51+,52-,53-,54+/m1/s1
• InChIKey: WNTRKSBMFNLOOU-WQHVOMBCSA-N
• XLogP: 4.82
• TPSA: 250.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.21
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?

The IUPAC name of N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide (CID 89225643) is N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide.

What is the SMILES notation for N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?

The canonical SMILES for N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide is [H]/N=C1/[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](O)c3ccc(C4CCN(C(C)=O)CC4)cc3)[C@H]2O)[C@@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@H]1C.

What is the InChIKey of N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?

The InChIKey is WNTRKSBMFNLOOU-WQHVOMBCSA-N. The full InChI is InChI=1S/C54H88FIN4O14/c1-28-25-53(9,70-13)48(30(3)42(40-26-52(8,69-12)47(66)33(6)72-40)31(4)49(67)74-51(56)54(10,68)46(65)32(5)43(28)57)73-50-45(64)39(24-29(2)71-50)59(11)21-20-41(62)58-38(27-55)44(63)37-16-14-35(15-17-37)36-18-22-60(23-19-36)34(7)61/h14-17,28-33,36,38-40,42,44-48,50-51,57,63-66,68H,18-27H2,1-13H3,(H,58,62)/b57-43-/t28-,29-,30+,31-,32+,33+,38-,39+,40?,42?,44-,45-,46-,47+,48-,50+,51+,52-,53-,54+/m1/s1.

What are the key properties of N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide?

N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide has a molecular weight of 1163.21 g/mol, XLogP of 4.82, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-(1-acetylpiperidin-4-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanamide is sourced from PubChem (CID 89225643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).