4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium

C75H96FN16O14+ — CID 160847175

About 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium

4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium (PubChem CID 160847175) has the molecular formula C75H96FN16O14+ and a molecular weight of 1464.69 g/mol. Its IUPAC name is 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium
• PubChem CID: 160847175
• Molecular Formula: C75H96FN16O14+
• Molecular Weight: 1464.69 g/mol
• Exact Mass: 1463.73
• IUPAC Name: 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-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](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)Cn3cc(nn3)CO4)NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)CCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C75H95FN16O14/c1-43-67(97)82-58-35-48-12-10-13-49(32-48)40-89-41-52(87-88-89)42-106-61-27-30-90(72(102)60(83-69(58)99)36-50-39-78-55-24-21-51(76)37-54(50)55)65(61)71(101)86-64(44(2)93)70(100)84-59(34-46-19-22-53(105-7)23-20-46)73(103)91-29-11-28-75(91,3)74(104)85-57(66(77)96)33-45-15-17-47(18-16-45)38-79-62(94)25-26-63(95)81-56(68(98)80-43)14-8-9-31-92(4,5)6/h10,12-13,15-24,32,37,39,41,43-44,56-61,64-65,78,93H,8-9,11,14,25-31,33-36,38,40,42H2,1-7H3,(H9-,77,79,80,81,82,83,84,85,86,94,95,96,97,98,99,100,101,104)/p+1/t43-,44+,56+,57+,58+,59+,60+,61+,64+,65+,75+/m1/s1
• InChIKey: QCDCWZSMIJGXDT-SUYGBLECSA-O
• XLogP: 0.67
• TPSA: 401.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.69
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium?

The IUPAC name of 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium (CID 160847175) is 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium.

What is the SMILES notation for 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium?

The canonical SMILES for 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-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](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)Cn3cc(nn3)CO4)NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)CCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium?

The InChIKey is QCDCWZSMIJGXDT-SUYGBLECSA-O. The full InChI is InChI=1S/C75H95FN16O14/c1-43-67(97)82-58-35-48-12-10-13-49(32-48)40-89-41-52(87-88-89)42-106-61-27-30-90(72(102)60(83-69(58)99)36-50-39-78-55-24-21-51(76)37-54(50)55)65(61)71(101)86-64(44(2)93)70(100)84-59(34-46-19-22-53(105-7)23-20-46)73(103)91-29-11-28-75(91,3)74(104)85-57(66(77)96)33-45-15-17-47(18-16-45)38-79-62(94)25-26-63(95)81-56(68(98)80-43)14-8-9-31-92(4,5)6/h10,12-13,15-24,32,37,39,41,43-44,56-61,64-65,78,93H,8-9,11,14,25-31,33-36,38,40,42H2,1-7H3,(H9-,77,79,80,81,82,83,84,85,86,94,95,96,97,98,99,100,101,104)/p+1/t43-,44+,56+,57+,58+,59+,60+,61+,64+,65+,75+/m1/s1.

What are the key properties of 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium?

4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium has a molecular weight of 1464.69 g/mol, XLogP of 0.67, 12 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium is sourced from PubChem (CID 160847175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).