2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium

C81H108FN14O16+ — CID 176802645

About 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium

2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium (PubChem CID 176802645) has the molecular formula C81H108FN14O16+ and a molecular weight of 1552.83 g/mol. Its IUPAC name is 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium
• PubChem CID: 176802645
• Molecular Formula: C81H108FN14O16+
• Molecular Weight: 1552.83 g/mol
• Exact Mass: 1551.80
• IUPAC Name: 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)C([C@@H](C)O)NC(=O)C3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1
• InChI: InChI=1S/C81H107FN14O16/c1-50-73(102)90-64(46-85-67(98)30-38-111-39-37-96(4,5)6)75(104)87-61-42-55-14-12-15-56(40-55)45-84-69(100)49-112-66-29-36-94-72(66)77(106)91-71(51(2)97)76(105)89-62(41-53-20-23-59(110-7)24-21-53)79(108)95-35-13-31-81(95,3)80(109)83-32-28-52-16-18-54(19-17-52)47-93(70(101)27-26-68(99)86-50)34-11-9-8-10-33-92-48-57(43-63(78(94)107)88-74(61)103)60-44-58(82)22-25-65(60)92/h12,14-25,40,44,48,50-51,61-64,66,71-72,97H,8-11,13,26-39,41-43,45-47,49H2,1-7H3,(H8-,83,84,85,86,87,88,89,90,91,98,99,100,102,103,104,105,106,109)/p+1/t50-,51+,61-,62-,63-,64+,66-,71?,72?,81-/m0/s1
• InChIKey: SIVQMZLARUGDLQ-CGAIXTJESA-O
• XLogP: 1.41
• TPSA: 375.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.83
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium (CID 176802645) is 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium is COc1ccc(C[C@@H]2NC(=O)C([C@@H](C)O)NC(=O)C3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)CCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.

What is the InChIKey of 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium?

The InChIKey is SIVQMZLARUGDLQ-CGAIXTJESA-O. The full InChI is InChI=1S/C81H107FN14O16/c1-50-73(102)90-64(46-85-67(98)30-38-111-39-37-96(4,5)6)75(104)87-61-42-55-14-12-15-56(40-55)45-84-69(100)49-112-66-29-36-94-72(66)77(106)91-71(51(2)97)76(105)89-62(41-53-20-23-59(110-7)24-21-53)79(108)95-35-13-31-81(95,3)80(109)83-32-28-52-16-18-54(19-17-52)47-93(70(101)27-26-68(99)86-50)34-11-9-8-10-33-92-48-57(43-63(78(94)107)88-74(61)103)60-44-58(82)22-25-65(60)92/h12,14-25,40,44,48,50-51,61-64,66,71-72,97H,8-11,13,26-39,41-43,45-47,49H2,1-7H3,(H8-,83,84,85,86,87,88,89,90,91,98,99,100,102,103,104,105,106,109)/p+1/t50-,51+,61-,62-,63-,64+,66-,71?,72?,81-/m0/s1.

What are the key properties of 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium?

2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium has a molecular weight of 1552.83 g/mol, XLogP of 1.41, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(11S,17S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]methylamino]-3-oxopropoxy]ethyl-trimethylazanium is sourced from PubChem (CID 176802645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).