4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide

C54H89FN6O16 — CID 25151163

About 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide

4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide (PubChem CID 25151163) has the molecular formula C54H89FN6O16 and a molecular weight of 1097.33 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide
• PubChem CID: 25151163
• Molecular Formula: C54H89FN6O16
• Molecular Weight: 1097.33 g/mol
• Exact Mass: 1096.63
• IUPAC Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide
• 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)CCc3cn([C@H](CF)[C@H](OC)c4ccc(C(N)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H89FN6O16/c1-16-40-54(10,67)46(63)31(4)42(58-72-28-68-12)29(2)24-53(9,71-15)48(32(5)44(33(6)50(66)75-40)76-41-25-52(8,70-14)47(64)34(7)74-41)77-51-43(62)38(23-30(3)73-51)60(11)22-21-37-27-61(59-57-37)39(26-55)45(69-13)35-17-19-36(20-18-35)49(56)65/h17-20,27,29-34,38-41,43-48,51,62-64,67H,16,21-26,28H2,1-15H3,(H2,56,65)/b58-42+/t29-,30-,31+,32+,33-,34+,38+,39-,40-,41+,43-,44+,45-,46-,47+,48-,51+,52-,53-,54-/m1/s1
• InChIKey: OIOLTWSOHWKIIS-SIVFZAKESA-N
• XLogP: 4.05
• TPSA: 279.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.33
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide?

The IUPAC name of 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide (CID 25151163) is 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide.

What is the SMILES notation for 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide?

The canonical SMILES for 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide 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)CCc3cn([C@H](CF)[C@H](OC)c4ccc(C(N)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide?

The InChIKey is OIOLTWSOHWKIIS-SIVFZAKESA-N. The full InChI is InChI=1S/C54H89FN6O16/c1-16-40-54(10,67)46(63)31(4)42(58-72-28-68-12)29(2)24-53(9,71-15)48(32(5)44(33(6)50(66)75-40)76-41-25-52(8,70-14)47(64)34(7)74-41)77-51-43(62)38(23-30(3)73-51)60(11)22-21-37-27-61(59-57-37)39(26-55)45(69-13)35-17-19-36(20-18-35)49(56)65/h17-20,27,29-34,38-41,43-48,51,62-64,67H,16,21-26,28H2,1-15H3,(H2,56,65)/b58-42+/t29-,30-,31+,32+,33-,34+,38+,39-,40-,41+,43-,44+,45-,46-,47+,48-,51+,52-,53-,54-/m1/s1.

What are the key properties of 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide?

4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide has a molecular weight of 1097.33 g/mol, XLogP of 4.05, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzamide is sourced from PubChem (CID 25151163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).