2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium

C100H142FN14O19+ — CID 160775970

About 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium

2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium (PubChem CID 160775970) has the molecular formula C100H142FN14O19+ and a molecular weight of 1863.31 g/mol. Its IUPAC name is 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium
• PubChem CID: 160775970
• Molecular Formula: C100H142FN14O19+
• Molecular Weight: 1863.31 g/mol
• Exact Mass: 1862.06
• IUPAC Name: 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium
• SMILES: CCCCCCC(=O)NCCCCCCCC(=O)CCC[N+](C)(C)CCOCCOCC(=O)CC[C@H]1NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCCCCCn3cc(c4cc(F)ccc43)C[C@@H]3NC(=O)[C@H](Cc4cccc(c4)CNC(=O)CO[C@H]4CCN(C3=O)[C@@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N3CCC[C@@]3(C)C(=O)NCCc3ccc(cc3)C2)NC1=O
• InChI: InChI=1S/C100H141FN14O19/c1-8-9-10-17-28-86(119)102-46-18-13-11-12-16-26-76(117)27-22-52-115(5,6)53-54-132-55-56-133-65-77(118)36-39-80-93(124)107-81-59-72-24-21-25-73(57-72)62-104-88(121)66-134-85-44-51-113-91(85)96(127)110-90(68(3)116)95(126)109-82(58-70-33-37-78(131-7)38-34-70)98(129)114-50-23-45-100(114,4)99(130)103-47-43-69-29-31-71(32-30-69)63-112(89(122)42-41-87(120)105-67(2)92(123)106-80)49-20-15-14-19-48-111-64-74(60-83(97(113)128)108-94(81)125)79-61-75(101)35-40-84(79)111/h21,24-25,29-35,37-38,40,57,61,64,67-68,80-83,85,90-91,116H,8-20,22-23,26-28,36,39,41-56,58-60,62-63,65-66H2,1-7H3,(H8-,102,103,104,105,106,107,108,109,110,119,120,121,123,124,125,126,127,130)/p+1/t67-,68+,80+,81-,82-,83-,85-,90-,91-,100-/m0/s1
• InChIKey: MPJFKKBNRFVMIX-MOKWWZLJSA-O
• XLogP: 6.41
• TPSA: 419.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1863.31
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium?

The IUPAC name of 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium (CID 160775970) is 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium.

What is the SMILES notation for 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium?

The canonical SMILES for 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium is CCCCCCC(=O)NCCCCCCCC(=O)CCC[N+](C)(C)CCOCCOCC(=O)CC[C@H]1NC(=O)[C@H](C)NC(=O)CCC(=O)N2CCCCCCn3cc(c4cc(F)ccc43)C[C@@H]3NC(=O)[C@H](Cc4cccc(c4)CNC(=O)CO[C@H]4CCN(C3=O)[C@@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N3CCC[C@@]3(C)C(=O)NCCc3ccc(cc3)C2)NC1=O.

What is the InChIKey of 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium?

The InChIKey is MPJFKKBNRFVMIX-MOKWWZLJSA-O. The full InChI is InChI=1S/C100H141FN14O19/c1-8-9-10-17-28-86(119)102-46-18-13-11-12-16-26-76(117)27-22-52-115(5,6)53-54-132-55-56-133-65-77(118)36-39-80-93(124)107-81-59-72-24-21-25-73(57-72)62-104-88(121)66-134-85-44-51-113-91(85)96(127)110-90(68(3)116)95(126)109-82(58-70-33-37-78(131-7)38-34-70)98(129)114-50-23-45-100(114,4)99(130)103-47-43-69-29-31-71(32-30-69)63-112(89(122)42-41-87(120)105-67(2)92(123)106-80)49-20-15-14-19-48-111-64-74(60-83(97(113)128)108-94(81)125)79-61-75(101)35-40-84(79)111/h21,24-25,29-35,37-38,40,57,61,64,67-68,80-83,85,90-91,116H,8-20,22-23,26-28,36,39,41-56,58-60,62-63,65-66H2,1-7H3,(H8-,102,103,104,105,106,107,108,109,110,119,120,121,123,124,125,126,127,130)/p+1/t67-,68+,80+,81-,82-,83-,85-,90-,91-,100-/m0/s1.

What are the key properties of 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium?

2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium has a molecular weight of 1863.31 g/mol, XLogP of 6.41, 32 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(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]-2-oxobutoxy]ethoxy]ethyl-[11-(heptanoylamino)-4-oxoundecyl]-dimethylazanium is sourced from PubChem (CID 160775970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).