[4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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

C83H93N6O22S3+ — CID 163728975

About [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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 163728975) has the molecular formula C83H93N6O22S3+ and a molecular weight of 1622.88 g/mol. Its IUPAC name is [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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: 163728975
• Molecular Formula: C83H93N6O22S3+
• Molecular Weight: 1622.88 g/mol
• Exact Mass: 1621.55
• IUPAC Name: [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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)N3Cc5ccsc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCCC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3sccc3CN1C2=O
• InChI: InChI=1S/C83H92N6O22S3/c1-89(2,45-51-30-52(47-105-70-38-65-62(36-68(70)100-3)81(96)87-42-55-19-28-112-74(55)34-57(87)40-85-65)32-53(31-51)48-106-71-39-66-63(37-69(71)101-4)82(97)88-43-56-20-29-113-75(56)35-58(88)41-86-66)44-50-13-16-59(17-14-50)110-114(98,99)111-72-33-54(15-18-67(72)108-83-79(94)78(93)77(92)73(46-90)109-83)80(95)84-21-23-103-25-27-104-26-24-102-22-9-12-76(91)107-49-64-60-10-7-5-6-8-11-61(60)64/h13-20,28-33,36-41,57-58,60-61,64,73,77-79,83,90,92-94H,7-12,21-27,34-35,42-49H2,1-4H3/p+1/t57-,58-,60-,61+,64?,73+,77-,78-,79+,83?/m0/s1
• InChIKey: CICSUCOUUCCYQH-LHMMJPFOSA-O
• XLogP: 8.75
• TPSA: 337.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.88
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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 163728975) is [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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)N3Cc5ccsc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCCC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3sccc3CN1C2=O.

What is the InChIKey of [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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 CICSUCOUUCCYQH-LHMMJPFOSA-O. The full InChI is InChI=1S/C83H92N6O22S3/c1-89(2,45-51-30-52(47-105-70-38-65-62(36-68(70)100-3)81(96)87-42-55-19-28-112-74(55)34-57(87)40-85-65)32-53(31-51)48-106-71-39-66-63(37-69(71)101-4)82(97)88-43-56-20-29-113-75(56)35-58(88)41-86-66)44-50-13-16-59(17-14-50)110-114(98,99)111-72-33-54(15-18-67(72)108-83-79(94)78(93)77(92)73(46-90)109-83)80(95)84-21-23-103-25-27-104-26-24-102-22-9-12-76(91)107-49-64-60-10-7-5-6-8-11-61(60)64/h13-20,28-33,36-41,57-58,60-61,64,73,77-79,83,90,92-94H,7-12,21-27,34-35,42-49H2,1-4H3/p+1/t57-,58-,60-,61+,64?,73+,77-,78-,79+,83?/m0/s1.

What are the key properties of [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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 1622.88 g/mol, XLogP of 8.75, 35 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[2-[2-[4-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]-4-oxobutoxy]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-thia-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 163728975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).