sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C59H67N10NaO19S2 — CID 59998329

About sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide

sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 59998329) has the molecular formula C59H67N10NaO19S2 and a molecular weight of 1307.36 g/mol. Its IUPAC name is sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 59998329
• Molecular Formula: C59H67N10NaO19S2
• Molecular Weight: 1307.36 g/mol
• Exact Mass: 1306.39
• IUPAC Name: sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@H](O)CNC(=O)C6[C@@H](O)C(C)CN6C(=O)[C@H]([C@H](O)CC#N)NC(=O)C([C@H](O)Cc6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)cc1.[Na+]
• InChI: InChI=1S/C59H68N10O19S2.Na/c1-4-21-85-39-16-14-33(15-17-39)32-6-10-35(11-7-32)56-66-67-57(89-56)36-12-8-34(9-13-36)51(77)62-40-24-37(71)26-61-55(81)49-50(76)29(2)27-69(49)59(83)48(43(74)19-20-60)65-54(80)47(44(75)22-31-5-18-42(73)45(23-31)86-90-88-87-84)64-53(79)41-25-38(72)28-68(41)58(82)46(30(3)70)63-52(40)78;/h5-18,23,29-30,37-38,40-41,43-44,46-50,70-76,84H,4,19,21-22,24-28H2,1-3H3,(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,80);/q;+1/p-1/t29?,30?,37-,38?,40-,41?,43+,44+,46?,47?,48-,49?,50-;/m0./s1
• InChIKey: JVOXPPXZUMYACB-RBDGZBOQSA-M
• XLogP: -3.93
• TPSA: 437.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.36
LogP ≤ 5	-3.93
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,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 59998329) is sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is CCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@H](O)CNC(=O)C6[C@@H](O)C(C)CN6C(=O)[C@H]([C@H](O)CC#N)NC(=O)C([C@H](O)Cc6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)cc1.[Na+].

What is the InChIKey of sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is JVOXPPXZUMYACB-RBDGZBOQSA-M. The full InChI is InChI=1S/C59H68N10O19S2.Na/c1-4-21-85-39-16-14-33(15-17-39)32-6-10-35(11-7-32)56-66-67-57(89-56)36-12-8-34(9-13-36)51(77)62-40-24-37(71)26-61-55(81)49-50(76)29(2)27-69(49)59(83)48(43(74)19-20-60)65-54(80)47(44(75)22-31-5-18-42(73)45(23-31)86-90-88-87-84)64-53(79)41-25-38(72)28-68(41)58(82)46(30(3)70)63-52(40)78;/h5-18,23,29-30,37-38,40-41,43-44,46-50,70-76,84H,4,19,21-22,24-28H2,1-3H3,(H,61,81)(H,62,77)(H,63,78)(H,64,79)(H,65,80);/q;+1/p-1/t29?,30?,37-,38?,40-,41?,43+,44+,46?,47?,48-,49?,50-;/m0./s1.

What are the key properties of sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1307.36 g/mol, XLogP of -3.93, 18 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(3S,18S,20S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-11,20,25-trihydroxy-15-(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-(4-propoxyphenyl)phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 59998329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).