carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium

C85H112FN11O17 — CID 160775898

About carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium

carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 160775898) has the molecular formula C85H112FN11O17 and a molecular weight of 1578.89 g/mol. Its IUPAC name is carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium
• PubChem CID: 160775898
• Molecular Formula: C85H112FN11O17
• Molecular Weight: 1578.89 g/mol
• Exact Mass: 1577.82
• IUPAC Name: carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-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]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CCC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)N(C/C=C\Cn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-]
• InChI: InChI=1S/C84H108FN11O17.CH3/c1-53-78(104)88-66(27-24-63(98)32-39-111-41-42-112-40-38-96(4,5)6)79(105)89-67-45-58-14-10-15-59(43-58)49-86-74(102)52-113-71-31-37-94-77(71)81(107)91-76(54(2)97)80(106)90-68(44-56-21-25-64(110-7)26-22-56)83(109)95-36-12-33-84(95,3)72(100)16-11-13-55-17-19-57(20-18-55)50-93(75(103)30-29-73(101)87-53)35-9-8-34-92-51-61(46-60(82(94)108)47-70(67)99)65-48-62(85)23-28-69(65)92;/h8-10,14-15,17-23,25-26,28,43,48,51,53-54,60,66-68,71,76-77,97H,11-13,16,24,27,29-42,44-47,49-50,52H2,1-7H3,(H5-,86,87,88,89,90,91,101,102,104,105,106,107);1H3/q;-1/p+1/b9-8-;/t53-,54+,60+,66+,67-,68-,71-,76-,77-,84-;/m0./s1
• InChIKey: RZYAJTAMCXXISD-MBGNOZPDSA-O
• XLogP: 4.43
• TPSA: 348.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.89
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The IUPAC name of carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium (CID 160775898) is carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium.

What is the SMILES notation for carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The canonical SMILES for carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-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]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CCC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)N(C/C=C\Cn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-].

What is the InChIKey of carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The InChIKey is RZYAJTAMCXXISD-MBGNOZPDSA-O. The full InChI is InChI=1S/C84H108FN11O17.CH3/c1-53-78(104)88-66(27-24-63(98)32-39-111-41-42-112-40-38-96(4,5)6)79(105)89-67-45-58-14-10-15-59(43-58)49-86-74(102)52-113-71-31-37-94-77(71)81(107)91-76(54(2)97)80(106)90-68(44-56-21-25-64(110-7)26-22-56)83(109)95-36-12-33-84(95,3)72(100)16-11-13-55-17-19-57(20-18-55)50-93(75(103)30-29-73(101)87-53)35-9-8-34-92-51-61(46-60(82(94)108)47-70(67)99)65-48-62(85)23-28-69(65)92;/h8-10,14-15,17-23,25-26,28,43,48,51,53-54,60,66-68,71,76-77,97H,11-13,16,24,27,29-42,44-47,49-50,52H2,1-7H3,(H5-,86,87,88,89,90,91,101,102,104,105,106,107);1H3/q;-1/p+1/b9-8-;/t53-,54+,60+,66+,67-,68-,71-,76-,77-,84-;/m0./s1.

What are the key properties of carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 1578.89 g/mol, XLogP of 4.43, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[2-[5-[(11S,17S,20S,23S,27S,39S,42R,53E,61S,64R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,61-dimethyl-10,16,19,22,30,40,56,59,62,65,68-undecaoxo-28-oxa-1,15,18,21,24,31,51,60,63,66-decazanonacyclo[37.16.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]henheptaconta-3(71),4,6(70),33,35,37(69),44(67),45(50),46,48,53-undecaen-64-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 160775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).