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

C55H66N11NaO18S2 — CID 59998303

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

sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998303) has the molecular formula C55H66N11NaO18S2 and a molecular weight of 1256.32 g/mol. Its IUPAC name is sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998303
• Molecular Formula: C55H66N11NaO18S2
• Molecular Weight: 1256.32 g/mol
• Exact Mass: 1255.39
• IUPAC Name: sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCCCC5)cc4)s3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O.[Na+]
• InChI: InChI=1S/C55H67N11O18S2.Na/c1-27-25-66-45(46(27)73)51(78)57-24-34(68)22-36(58-47(74)30-7-9-31(10-8-30)52-62-63-53(85-52)32-11-13-33(14-12-32)64-18-4-3-5-19-64)48(75)59-42(28(2)67)54(79)65-26-35(69)23-37(65)49(76)60-43(50(77)61-44(55(66)80)39(71)16-17-56)40(72)20-29-6-15-38(70)41(21-29)82-86-84-83-81;/h6-15,21,27-28,34-37,39-40,42-46,67-73,81H,3-5,16,18-20,22-26H2,1-2H3,(H,57,78)(H,58,74)(H,59,75)(H,60,76)(H,61,77);/q;+1/p-1/t27-,28+,34+,35+,36+,37+,39-,40-,42+,43+,44+,45+,46+;/m1./s1
• InChIKey: SGNRILNPPNMQOG-VKWWZTIQSA-M
• XLogP: -5.40
• TPSA: 431.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.32
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 59998303) is sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is C[C@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCCCC5)cc4)s3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C(=O)[C@H]([C@H](O)CC#N)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O.[Na+].

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

The InChIKey is SGNRILNPPNMQOG-VKWWZTIQSA-M. The full InChI is InChI=1S/C55H67N11O18S2.Na/c1-27-25-66-45(46(27)73)51(78)57-24-34(68)22-36(58-47(74)30-7-9-31(10-8-30)52-62-63-53(85-52)32-11-13-33(14-12-32)64-18-4-3-5-19-64)48(75)59-42(28(2)67)54(79)65-26-35(69)23-37(65)49(76)60-43(50(77)61-44(55(66)80)39(71)16-17-56)40(72)20-29-6-15-38(70)41(21-29)82-86-84-83-81;/h6-15,21,27-28,34-37,39-40,42-46,67-73,81H,3-5,16,18-20,22-26H2,1-2H3,(H,57,78)(H,58,74)(H,59,75)(H,60,76)(H,61,77);/q;+1/p-1/t27-,28+,34+,35+,36+,37+,39-,40-,42+,43+,44+,45+,46+;/m1./s1.

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

sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1256.32 g/mol, XLogP of -5.40, 15 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-(4-piperidin-1-ylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).