carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

C85H112FN15O17 — CID 162245684

About carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 162245684) has the molecular formula C85H112FN15O17 and a molecular weight of 1634.92 g/mol. Its IUPAC name is carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
• PubChem CID: 162245684
• Molecular Formula: C85H112FN15O17
• Molecular Weight: 1634.92 g/mol
• Exact Mass: 1633.83
• IUPAC Name: carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCn4cc(nn4)Cn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-]
• InChI: InChI=1S/C84H108FN15O17.CH3/c1-52-78(108)92-68(46-88-73(104)26-34-115-36-37-116-35-33-100(4,5)6)80(110)90-66-40-57-10-8-11-58(38-57)45-87-75(106)51-117-72-25-30-98-77(72)71(103)44-64(53(2)101)79(109)91-67(39-55-16-19-63(114-7)20-17-55)82(112)99-29-9-27-84(99,3)83(113)86-28-24-54-12-14-56(15-13-54)47-95(76(107)23-22-74(105)89-52)31-32-97-50-62(93-94-97)49-96-48-60(41-59(81(98)111)42-70(66)102)65-43-61(85)18-21-69(65)96;/h8,10-21,38,43,48,50,52-53,59,64,66-68,72,77,101H,9,22-37,39-42,44-47,49,51H2,1-7H3,(H6-,86,87,88,89,90,91,92,104,105,106,108,109,110,113);1H3/q;-1/p+1/t52-,53+,59+,64-,66-,67-,68+,72-,77+,84-;/m0./s1
• InChIKey: ZXHLWCQARJWWLA-KTNFSZAPSA-O
• XLogP: 2.14
• TPSA: 391.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.92
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?

The IUPAC name of carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium (CID 162245684) is carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium.

What is the SMILES notation for carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?

The canonical SMILES for carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)CC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H]3CC(=O)[C@H](Cc5cccc(c5)CNC(=O)CO4)NC(=O)[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCn4cc(nn4)Cn4cc(c5cc(F)ccc54)C3)Cc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-].

What is the InChIKey of carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?

The InChIKey is ZXHLWCQARJWWLA-KTNFSZAPSA-O. The full InChI is InChI=1S/C84H108FN15O17.CH3/c1-52-78(108)92-68(46-88-73(104)26-34-115-36-37-116-35-33-100(4,5)6)80(110)90-66-40-57-10-8-11-58(38-57)45-87-75(106)51-117-72-25-30-98-77(72)71(103)44-64(53(2)101)79(109)91-67(39-55-16-19-63(114-7)20-17-55)82(112)99-29-9-27-84(99,3)83(113)86-28-24-54-12-14-56(15-13-54)47-95(76(107)23-22-74(105)89-52)31-32-97-50-62(93-94-97)49-96-48-60(41-59(81(98)111)42-70(66)102)65-43-61(85)18-21-69(65)96;/h8,10-21,38,43,48,50,52-53,59,64,66-68,72,77,101H,9,22-37,39-42,44-47,49,51H2,1-7H3,(H6-,86,87,88,89,90,91,92,104,105,106,108,109,110,113);1H3/q;-1/p+1/t52-,53+,59+,64-,66-,67-,68+,72-,77+,84-;/m0./s1.

What are the key properties of carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium?

carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 1634.92 g/mol, XLogP of 2.14, 15 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42R,64S,67R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,64-dimethyl-10,16,19,22,30,40,59,62,65,68,72-undecaoxo-28-oxa-1,9,15,18,24,31,51,54,55,56,63,66,69-tridecazadecacyclo[37.19.11.23,6.124,42.133,37.144,51.153,56.011,15.023,27.045,50]pentaheptaconta-3(75),4,6(74),33,35,37(73),44(71),45(50),46,48,53(70),54-dodecaen-67-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 162245684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).