2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione

C52H83FN6O13 — CID 134319334

About 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione

2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione (PubChem CID 134319334) has the molecular formula C52H83FN6O13 and a molecular weight of 1019.26 g/mol. Its IUPAC name is 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione
• PubChem CID: 134319334
• Molecular Formula: C52H83FN6O13
• Molecular Weight: 1019.26 g/mol
• Exact Mass: 1018.60
• IUPAC Name: 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](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)CCc3cn(C(CF)CN4C(=O)c5ccccc5C4=O)nn3)[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/C52H83FN6O13/c1-14-40-52(10,67)43(61)32(6)57(12)25-28(2)22-50(8,66)45(30(4)41(31(5)48(65)71-40)39-23-51(9,68-13)44(62)33(7)70-39)72-49-42(60)38(21-29(3)69-49)56(11)20-19-34-26-59(55-54-34)35(24-53)27-58-46(63)36-17-15-16-18-37(36)47(58)64/h15-18,26,28-33,35,38-45,49,60-62,66-67H,14,19-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,35?,38+,39?,40-,41+,42-,43-,44+,45-,49+,50-,51-,52-/m1/s1
• InChIKey: PFQHQFRGNOIJSY-KUUQMOOZSA-N
• XLogP: 3.19
• TPSA: 238.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.26
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione (CID 134319334) is 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](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)CCc3cn(C(CF)CN4C(=O)c5ccccc5C4=O)nn3)[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 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione?

The InChIKey is PFQHQFRGNOIJSY-KUUQMOOZSA-N. The full InChI is InChI=1S/C52H83FN6O13/c1-14-40-52(10,67)43(61)32(6)57(12)25-28(2)22-50(8,66)45(30(4)41(31(5)48(65)71-40)39-23-51(9,68-13)44(62)33(7)70-39)72-49-42(60)38(21-29(3)69-49)56(11)20-19-34-26-59(55-54-34)35(24-53)27-58-46(63)36-17-15-16-18-37(36)47(58)64/h15-18,26,28-33,35,38-45,49,60-62,66-67H,14,19-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,35?,38+,39?,40-,41+,42-,43-,44+,45-,49+,50-,51-,52-/m1/s1.

What are the key properties of 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione?

2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione has a molecular weight of 1019.26 g/mol, XLogP of 3.19, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]-3-fluoropropyl]isoindole-1,3-dione is sourced from PubChem (CID 134319334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).