sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C64H80N11NaO19S — CID 59998156

About sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59998156) has the molecular formula C64H80N11NaO19S and a molecular weight of 1362.46 g/mol. Its IUPAC name is sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 59998156
• Molecular Formula: C64H80N11NaO19S
• Molecular Weight: 1362.46 g/mol
• Exact Mass: 1361.53
• IUPAC Name: sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4ccc(-c5ccc(N6C[C@@H](C)O[C@@H](C)C6)cc5)cc4)CC3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.[Na+]
• InChI: InChI=1S/C64H81N11O19S.Na/c1-34-30-75-56(57(34)82)62(87)66-28-45(77)26-47(67-58(83)41-11-17-43(18-12-41)72-22-20-71(21-23-72)42-13-7-39(8-14-42)40-9-15-44(16-10-40)73-31-35(2)91-36(3)32-73)59(84)68-53(37(4)76)63(88)74-33-46(78)27-48(74)60(85)69-54(61(86)70-55(64(75)89)51(81)29-65-5)50(80)24-38-6-19-49(79)52(25-38)92-95-94-93-90;/h6-19,25,34-37,45-48,50-51,53-57,76-82,90H,20-24,26-33H2,1-4H3,(H,66,87)(H,67,83)(H,68,84)(H,69,85)(H,70,86);/q;+1/p-1/t34-,35-,36+,37+,45+,46+,47+,48+,50-,51-,53+,54+,55+,56+,57+;/m1./s1
• InChIKey: DBTTZTJZYZFGSO-ZYJRMFBGSA-M
• XLogP: -4.96
• TPSA: 401.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.46
LogP ≤ 5	-4.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59998156) is sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(N3CCN(c4ccc(-c5ccc(N6C[C@@H](C)O[C@@H](C)C6)cc5)cc4)CC3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.[Na+].

What is the InChIKey of sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is DBTTZTJZYZFGSO-ZYJRMFBGSA-M. The full InChI is InChI=1S/C64H81N11O19S.Na/c1-34-30-75-56(57(34)82)62(87)66-28-45(77)26-47(67-58(83)41-11-17-43(18-12-41)72-22-20-71(21-23-72)42-13-7-39(8-14-42)40-9-15-44(16-10-40)73-31-35(2)91-36(3)32-73)59(84)68-53(37(4)76)63(88)74-33-46(78)27-48(74)60(85)69-54(61(86)70-55(64(75)89)51(81)29-65-5)50(80)24-38-6-19-49(79)52(25-38)92-95-94-93-90;/h6-19,25,34-37,45-48,50-51,53-57,76-82,90H,20-24,26-33H2,1-4H3,(H,66,87)(H,67,83)(H,68,84)(H,69,85)(H,70,86);/q;+1/p-1/t34-,35-,36+,37+,45+,46+,47+,48+,50-,51-,53+,54+,55+,56+,57+;/m1./s1.

What are the key properties of sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1362.46 g/mol, XLogP of -4.96, 16 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[4-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]phenyl]piperazin-1-yl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59998156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).