4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde

C50H81FIN5O12 — CID 89372138

About 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde

4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde (PubChem CID 89372138) has the molecular formula C50H81FIN5O12 and a molecular weight of 1090.12 g/mol. Its IUPAC name is 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde
• PubChem CID: 89372138
• Molecular Formula: C50H81FIN5O12
• Molecular Weight: 1090.12 g/mol
• Exact Mass: 1089.49
• IUPAC Name: 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde
• SMILES: CO[C@H](c1ccc(C=O)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C2)nn1
• InChI: InChI=1S/C50H81FIN5O12/c1-28-22-48(7,62)45(30(3)41(39-23-49(8,65-13)44(60)33(6)67-39)31(4)46(61)69-47(52)50(9,63)43(59)32(5)56(11)25-28)68-40-21-37(20-29(2)66-40)55(10)19-18-36-26-57(54-53-36)38(24-51)42(64-12)35-16-14-34(27-58)15-17-35/h14-17,26-33,37-45,47,59-60,62-63H,18-25H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38-,39?,40+,41+,42-,43-,44+,45-,47+,48-,49-,50+/m1/s1
• InChIKey: IHUDGCQGIVESCF-QIQSLNBBSA-N
• XLogP: 5.10
• TPSA: 207.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.12
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde?

The IUPAC name of 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde (CID 89372138) is 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde.

What is the SMILES notation for 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde?

The canonical SMILES for 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde is CO[C@H](c1ccc(C=O)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C2)nn1.

What is the InChIKey of 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde?

The InChIKey is IHUDGCQGIVESCF-QIQSLNBBSA-N. The full InChI is InChI=1S/C50H81FIN5O12/c1-28-22-48(7,62)45(30(3)41(39-23-49(8,65-13)44(60)33(6)67-39)31(4)46(61)69-47(52)50(9,63)43(59)32(5)56(11)25-28)68-40-21-37(20-29(2)66-40)55(10)19-18-36-26-57(54-53-36)38(24-51)42(64-12)35-16-14-34(27-58)15-17-35/h14-17,26-33,37-45,47,59-60,62-63H,18-25H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38-,39?,40+,41+,42-,43-,44+,45-,47+,48-,49-,50+/m1/s1.

What are the key properties of 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde?

4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde has a molecular weight of 1090.12 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S)-3-fluoro-1-methoxy-2-[4-[2-[methyl-[(2R,4S,6S)-2-methyl-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]oxan-4-yl]amino]ethyl]triazol-1-yl]propyl]benzaldehyde is sourced from PubChem (CID 89372138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).