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

C56H88FN5O14 — CID 89225644

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

5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 89225644) has the molecular formula C56H88FN5O14 and a molecular weight of 1074.34 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 89225644
• Molecular Formula: C56H88FN5O14
• Molecular Weight: 1074.34 g/mol
• Exact Mass: 1073.63
• IUPAC Name: 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide
• 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(-c4ccc(C(=O)NC)nc4)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](CC)[C@@](C)(O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C56H88FN5O14/c1-15-42-56(10,70)48(66)33(6)45(58)29(2)25-55(9,72-14)50(31(4)44(32(5)52(69)75-42)41-26-54(8,71-13)49(67)34(7)74-41)76-53-47(65)40(24-30(3)73-53)62(12)23-22-43(63)61-39(27-57)46(64)36-18-16-35(17-19-36)37-20-21-38(60-28-37)51(68)59-11/h16-21,28-34,39-42,44,46-50,53,58,64-67,70H,15,22-27H2,1-14H3,(H,59,68)(H,61,63)/b58-45-/t29-,30-,31+,32-,33+,34+,39-,40+,41?,42-,44?,46-,47-,48-,49+,50-,53+,54-,55-,56-/m1/s1
• InChIKey: QBKSGDXRUFVBAO-PVSYQCJCSA-N
• XLogP: 4.53
• TPSA: 271.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.34
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide (CID 89225644) is 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide.

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

The canonical SMILES for 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide 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(-c4ccc(C(=O)NC)nc4)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](CC)[C@@](C)(O)[C@H](O)[C@H]1C.

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

The InChIKey is QBKSGDXRUFVBAO-PVSYQCJCSA-N. The full InChI is InChI=1S/C56H88FN5O14/c1-15-42-56(10,70)48(66)33(6)45(58)29(2)25-55(9,72-14)50(31(4)44(32(5)52(69)75-42)41-26-54(8,71-13)49(67)34(7)74-41)76-53-47(65)40(24-30(3)73-53)62(12)23-22-43(63)61-39(27-57)46(64)36-18-16-35(17-19-36)37-20-21-38(60-28-37)51(68)59-11/h16-21,28-34,39-42,44,46-50,53,58,64-67,70H,15,22-27H2,1-14H3,(H,59,68)(H,61,63)/b58-45-/t29-,30-,31+,32-,33+,34+,39-,40+,41?,42-,44?,46-,47-,48-,49+,50-,53+,54-,55-,56-/m1/s1.

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

5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 1074.34 g/mol, XLogP of 4.53, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(3R,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-10-imino-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-hydroxypropyl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 89225644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).