1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide

C54H91FN9O12+ — CID 143417937

About 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide

1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide (PubChem CID 143417937) has the molecular formula C54H91FN9O12+ and a molecular weight of 1077.37 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide
• PubChem CID: 143417937
• Molecular Formula: C54H91FN9O12+
• Molecular Weight: 1077.37 g/mol
• Exact Mass: 1076.68
• IUPAC Name: 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide
• 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](OC2C[C@@H](N(C)CCC3=CN([C@H](CF)C(OC)c4ccc(-n5cc(C(N)=O)nn5)cc4)N[NH2+]3)CC(C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H90FN9O12/c1-15-43-54(10,70)47(65)34(6)62(12)27-30(2)24-52(8,69)49(32(4)45(33(5)51(68)75-43)42-25-53(9,72-14)48(66)35(7)74-42)76-44-23-39(22-31(3)73-44)61(11)21-20-37-28-64(59-57-37)41(26-55)46(71-13)36-16-18-38(19-17-36)63-29-40(50(56)67)58-60-63/h16-19,28-35,39,41-49,57,59,65-66,69-70H,15,20-27H2,1-14H3,(H2,56,67)/p+1/t30-,31?,32+,33-,34-,35+,39+,41-,42?,43-,44?,45+,46?,47-,48+,49-,52-,53-,54-/m1/s1
• InChIKey: XOWOQQHQHVZCIN-NFEJWXCASA-O
• XLogP: 2.51
• TPSA: 265.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.37
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide (CID 143417937) is 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide 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](OC2C[C@@H](N(C)CCC3=CN([C@H](CF)C(OC)c4ccc(-n5cc(C(N)=O)nn5)cc4)N[NH2+]3)CC(C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide?

The InChIKey is XOWOQQHQHVZCIN-NFEJWXCASA-O. The full InChI is InChI=1S/C54H90FN9O12/c1-15-43-54(10,70)47(65)34(6)62(12)27-30(2)24-52(8,69)49(32(4)45(33(5)51(68)75-43)42-25-53(9,72-14)48(66)35(7)74-42)76-44-23-39(22-31(3)73-44)61(11)21-20-37-28-64(59-57-37)41(26-55)46(71-13)36-16-18-38(19-17-36)63-29-40(50(56)67)58-60-63/h16-19,28-35,39,41-49,57,59,65-66,69-70H,15,20-27H2,1-14H3,(H2,56,67)/p+1/t30-,31?,32+,33-,34-,35+,39+,41-,42?,43-,44?,45+,46?,47-,48+,49-,52-,53-,54-/m1/s1.

What are the key properties of 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide?

1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide has a molecular weight of 1077.37 g/mol, XLogP of 2.51, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-[5-[2-[[(4S)-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]-6-methyloxan-4-yl]-methylamino]ethyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-fluoro-1-methoxypropyl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 143417937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).