[4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium

C71H78N9O22S+ — CID 162694711

About [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium

[4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium (PubChem CID 162694711) has the molecular formula C71H78N9O22S+ and a molecular weight of 1441.51 g/mol. Its IUPAC name is [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium
• PubChem CID: 162694711
• Molecular Formula: C71H78N9O22S+
• Molecular Weight: 1441.51 g/mol
• Exact Mass: 1440.50
• IUPAC Name: [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccoc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3occc3CN1C2=O
• InChI: InChI=1S/C71H77N9O22S/c1-80(2,37-42-5-8-51(9-6-42)101-103(88,89)102-63-26-46(7-10-56(63)99-71-67(84)66(83)65(82)64(39-81)100-71)68(85)73-13-17-92-19-21-94-22-20-93-18-14-76-77-72)38-43-23-44(40-97-61-31-54-52(29-59(61)90-3)69(86)78-35-47-11-15-95-57(47)27-49(78)33-74-54)25-45(24-43)41-98-62-32-55-53(30-60(62)91-4)70(87)79-36-48-12-16-96-58(48)28-50(79)34-75-55/h5-12,15-16,23-26,29-34,49-50,64-67,71,81-84H,13-14,17-22,27-28,35-41H2,1-4H3/p+1/t49-,50-,64+,65-,66-,67+,71?/m0/s1
• InChIKey: WWOWVDHYFSGUAQ-NZELYHSASA-O
• XLogP: 6.36
• TPSA: 386.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium (CID 162694711) is [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccoc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3occc3CN1C2=O.

What is the InChIKey of [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The InChIKey is WWOWVDHYFSGUAQ-NZELYHSASA-O. The full InChI is InChI=1S/C71H77N9O22S/c1-80(2,37-42-5-8-51(9-6-42)101-103(88,89)102-63-26-46(7-10-56(63)99-71-67(84)66(83)65(82)64(39-81)100-71)68(85)73-13-17-92-19-21-94-22-20-93-18-14-76-77-72)38-43-23-44(40-97-61-31-54-52(29-59(61)90-3)69(86)78-35-47-11-15-95-57(47)27-49(78)33-74-54)25-45(24-43)41-98-62-32-55-53(30-60(62)91-4)70(87)79-36-48-12-16-96-58(48)28-50(79)34-75-55/h5-12,15-16,23-26,29-34,49-50,64-67,71,81-84H,13-14,17-22,27-28,35-41H2,1-4H3/p+1/t49-,50-,64+,65-,66-,67+,71?/m0/s1.

What are the key properties of [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

[4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium has a molecular weight of 1441.51 g/mol, XLogP of 6.36, 32 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(11S)-5-methoxy-2-oxo-14-oxa-1,9-diazatetracyclo[9.7.0.03,8.013,17]octadeca-3,5,7,9,13(17),15-hexaen-6-yl]oxymethyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 162694711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).