[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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium

C66H69N6O17S3+ — CID 162776589

About [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium

[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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium (PubChem CID 162776589) has the molecular formula C66H69N6O17S3+ and a molecular weight of 1314.50 g/mol. Its IUPAC name is [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium.

Molecular Properties

• Compound Name: [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium
• PubChem CID: 162776589
• Molecular Formula: C66H69N6O17S3+
• Molecular Weight: 1314.50 g/mol
• Exact Mass: 1313.39
• IUPAC Name: [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NC(C)C)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3sccc3CN1C2=O
• InChI: InChI=1S/C66H68N6O17S3/c1-36(2)69-63(77)41-9-12-51(86-66-62(76)61(75)60(74)57(33-73)87-66)56(20-41)89-92(80,81)88-46-10-7-37(8-11-46)31-72(3,4)32-38-17-39(34-84-54-25-49-47(23-52(54)82-5)64(78)70-29-42-13-15-90-58(42)21-44(70)27-67-49)19-40(18-38)35-85-55-26-50-48(24-53(55)83-6)65(79)71-30-43-14-16-91-59(43)22-45(71)28-68-50/h7-20,23-28,36,44-45,57,60-62,66,73-76H,21-22,29-35H2,1-6H3/p+1/t44-,45-,57+,60-,61-,62+,66?/m0/s1
• InChIKey: YUEYIZREVUDNLA-FVDLDAJNSA-O
• XLogP: 7.35
• TPSA: 283.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.50
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?

The IUPAC name of [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium (CID 162776589) is [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium.

What is the SMILES notation for [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?

The canonical SMILES for [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccsc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NC(C)C)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 [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?

The InChIKey is YUEYIZREVUDNLA-FVDLDAJNSA-O. The full InChI is InChI=1S/C66H68N6O17S3/c1-36(2)69-63(77)41-9-12-51(86-66-62(76)61(75)60(74)57(33-73)87-66)56(20-41)89-92(80,81)88-46-10-7-37(8-11-46)31-72(3,4)32-38-17-39(34-84-54-25-49-47(23-52(54)82-5)64(78)70-29-42-13-15-90-58(42)21-44(70)27-67-49)19-40(18-38)35-85-55-26-50-48(24-53(55)83-6)65(79)71-30-43-14-16-91-59(43)22-45(71)28-68-50/h7-20,23-28,36,44-45,57,60-62,66,73-76H,21-22,29-35H2,1-6H3/p+1/t44-,45-,57+,60-,61-,62+,66?/m0/s1.

What are the key properties of [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium?

[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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium has a molecular weight of 1314.50 g/mol, XLogP of 7.35, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [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-dimethyl-[[4-[5-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl]azanium is sourced from PubChem (CID 162776589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).