carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium

C110H161FN14O21 — CID 159714899

About carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium

carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium (PubChem CID 159714899) has the molecular formula C110H161FN14O21 and a molecular weight of 2034.57 g/mol. Its IUPAC name is carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium.

Molecular Properties

• Compound Name: carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium
• PubChem CID: 159714899
• Molecular Formula: C110H161FN14O21
• Molecular Weight: 2034.57 g/mol
• Exact Mass: 2033.19
• IUPAC Name: carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium
• 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](CCC(=O)CCCCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-]
• InChI: InChI=1S/C109H157FN14O21.CH3/c1-75-101(134)115-88(47-44-84(126)33-22-21-27-60-124(4,5)61-29-34-85(127)73-144-64-63-143-62-55-111-94(128)35-23-17-15-13-11-9-7-8-10-12-14-16-18-24-36-98(132)133)102(135)116-89-67-80-31-28-32-81(65-80)70-113-96(130)74-145-93-52-59-122-100(93)105(138)119-99(76(2)125)104(137)118-90(66-78-41-45-86(142-6)46-42-78)107(140)123-58-30-53-109(123,3)108(141)112-54-51-77-37-39-79(40-38-77)71-121(97(131)50-49-95(129)114-75)57-26-20-19-25-56-120-72-82(68-91(106(122)139)117-103(89)136)87-69-83(110)43-48-92(87)120;/h28,31-32,37-43,45-46,48,65,69,72,75-76,88-91,93,99-100,125H,7-27,29-30,33-36,44,47,49-64,66-68,70-71,73-74H2,1-6H3,(H9-,111,112,113,114,115,116,117,118,119,128,129,130,132,133,134,135,136,137,138,141);1H3/q;-1/p+1/t75-,76+,88+,89-,90-,91-,93-,99-,100-,109-;/m0./s1
• InChIKey: MZHNGYWFXWJIRC-XPSFJZBBSA-O
• XLogP: 9.44
• TPSA: 456.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2034.57
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	11
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;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium?

The IUPAC name of carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium (CID 159714899) is carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium.

What is the SMILES notation for carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium?

The canonical SMILES for carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium 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](CCC(=O)CCCCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-].

What is the InChIKey of carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium?

The InChIKey is MZHNGYWFXWJIRC-XPSFJZBBSA-O. The full InChI is InChI=1S/C109H157FN14O21.CH3/c1-75-101(134)115-88(47-44-84(126)33-22-21-27-60-124(4,5)61-29-34-85(127)73-144-64-63-143-62-55-111-94(128)35-23-17-15-13-11-9-7-8-10-12-14-16-18-24-36-98(132)133)102(135)116-89-67-80-31-28-32-81(65-80)70-113-96(130)74-145-93-52-59-122-100(93)105(138)119-99(76(2)125)104(137)118-90(66-78-41-45-86(142-6)46-42-78)107(140)123-58-30-53-109(123,3)108(141)112-54-51-77-37-39-79(40-38-77)71-121(97(131)50-49-95(129)114-75)57-26-20-19-25-56-120-72-82(68-91(106(122)139)117-103(89)136)87-69-83(110)43-48-92(87)120;/h28,31-32,37-43,45-46,48,65,69,72,75-76,88-91,93,99-100,125H,7-27,29-30,33-36,44,47,49-64,66-68,70-71,73-74H2,1-6H3,(H9-,111,112,113,114,115,116,117,118,119,128,129,130,132,133,134,135,136,137,138,141);1H3/q;-1/p+1/t75-,76+,88+,89-,90-,91-,93-,99-,100-,109-;/m0./s1.

What are the key properties of carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium?

carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium has a molecular weight of 2034.57 g/mol, XLogP of 9.44, 42 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[5-[2-[2-(17-carboxyheptadecanoylamino)ethoxy]ethoxy]-4-oxopentyl]-[8-[(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]-6-oxooctyl]-dimethylazanium is sourced from PubChem (CID 159714899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).