3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium

C87H112FN14O16+ — CID 176802637

About 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium

3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium (PubChem CID 176802637) has the molecular formula C87H112FN14O16+ and a molecular weight of 1628.93 g/mol. Its IUPAC name is 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium
• PubChem CID: 176802637
• Molecular Formula: C87H112FN14O16+
• Molecular Weight: 1628.93 g/mol
• Exact Mass: 1627.84
• IUPAC Name: 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[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)Cc2cccc(OCCC[N+](C)(C)C)c2)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1
• InChI: InChI=1S/C87H111FN14O16/c1-54-79(108)96-70(50-91-74(105)46-60-17-13-19-65(43-60)117-41-15-40-102(4,5)6)81(110)93-67-45-59-16-12-18-61(42-59)49-90-75(106)53-118-72-33-39-100-78(72)83(112)97-77(55(2)103)82(111)95-68(44-57-24-27-64(116-7)28-25-57)85(114)101-38-14-34-87(101,3)86(115)89-35-32-56-20-22-58(23-21-56)51-99(76(107)31-30-73(104)92-54)37-11-9-8-10-36-98-52-62(47-69(84(100)113)94-80(67)109)66-48-63(88)26-29-71(66)98/h12-13,16-29,42-43,48,52,54-55,67-70,72,77-78,103H,8-11,14-15,30-41,44-47,49-51,53H2,1-7H3,(H8-,89,90,91,92,93,94,95,96,97,104,105,106,108,109,110,111,112,115)/p+1/t54-,55+,67-,68-,69-,70+,72-,77-,78-,87-/m0/s1
• InChIKey: RZXFNOCHDMPEDV-HVYMMVFTSA-O
• XLogP: 3.01
• TPSA: 375.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.93
LogP ≤ 5	3.01
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 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium?

The IUPAC name of 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium (CID 176802637) is 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium.

What is the SMILES notation for 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium?

The canonical SMILES for 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[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)Cc2cccc(OCCC[N+](C)(C)C)c2)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.

What is the InChIKey of 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium?

The InChIKey is RZXFNOCHDMPEDV-HVYMMVFTSA-O. The full InChI is InChI=1S/C87H111FN14O16/c1-54-79(108)96-70(50-91-74(105)46-60-17-13-19-65(43-60)117-41-15-40-102(4,5)6)81(110)93-67-45-59-16-12-18-61(42-59)49-90-75(106)53-118-72-33-39-100-78(72)83(112)97-77(55(2)103)82(111)95-68(44-57-24-27-64(116-7)28-25-57)85(114)101-38-14-34-87(101,3)86(115)89-35-32-56-20-22-58(23-21-56)51-99(76(107)31-30-73(104)92-54)37-11-9-8-10-36-98-52-62(47-69(84(100)113)94-80(67)109)66-48-63(88)26-29-71(66)98/h12-13,16-29,42-43,48,52,54-55,67-70,72,77-78,103H,8-11,14-15,30-41,44-47,49-51,53H2,1-7H3,(H8-,89,90,91,92,93,94,95,96,97,104,105,106,108,109,110,111,112,115)/p+1/t54-,55+,67-,68-,69-,70+,72-,77-,78-,87-/m0/s1.

What are the key properties of 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium?

3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium has a molecular weight of 1628.93 g/mol, XLogP of 3.01, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[(11S,17S,20S,23S,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]-2-oxoethyl]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 176802637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).