sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide

C59H71N10NaO22S2 — CID 20655577

About sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 20655577) has the molecular formula C59H71N10NaO22S2 and a molecular weight of 1359.39 g/mol. Its IUPAC name is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 20655577
• Molecular Formula: C59H71N10NaO22S2
• Molecular Weight: 1359.39 g/mol
• Exact Mass: 1358.41
• IUPAC Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)s4)o3)cc2)cc1.[Na+]
• InChI: InChI=1S/C59H72N10O22S2.Na/c1-4-5-6-19-87-35-14-11-30(12-15-35)29-7-9-31(10-8-29)56-66-67-57(88-56)42-18-17-41(92-42)53(81)62-36-21-33(71)24-61-55(83)47-48(76)27(2)25-69(47)59(85)45(39(74)23-43(60)75)64-54(82)46(50(78)49(77)32-13-16-38(73)40(20-32)89-93-91-90-86)65-52(80)37-22-34(72)26-68(37)58(84)44(28(3)70)63-51(36)79;/h7-18,20,27-28,33-34,36-37,39,44-50,70-74,76-78,86H,4-6,19,21-26H2,1-3H3,(H2,60,75)(H,61,83)(H,62,81)(H,63,79)(H,64,82)(H,65,80);/q;+1/p-1
• InChIKey: AQNSSRPOQCSPAI-UHFFFAOYSA-M
• XLogP: -5.11
• TPSA: 489.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.39
LogP ≤ 5	-5.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide (CID 20655577) is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide is CCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)s4)o3)cc2)cc1.[Na+].

What is the InChIKey of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide?

The InChIKey is AQNSSRPOQCSPAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C59H72N10O22S2.Na/c1-4-5-6-19-87-35-14-11-30(12-15-35)29-7-9-31(10-8-29)56-66-67-57(88-56)42-18-17-41(92-42)53(81)62-36-21-33(71)24-61-55(83)47-48(76)27(2)25-69(47)59(85)45(39(74)23-43(60)75)64-54(82)46(50(78)49(77)32-13-16-38(73)40(20-32)89-93-91-90-86)65-52(80)37-22-34(72)26-68(37)58(84)44(28(3)70)63-51(36)79;/h7-18,20,27-28,33-34,36-37,39,44-50,70-74,76-78,86H,4-6,19,21-26H2,1-3H3,(H2,60,75)(H,61,83)(H,62,81)(H,63,79)(H,64,82)(H,65,80);/q;+1/p-1.

What are the key properties of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide?

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1359.39 g/mol, XLogP of -5.11, 21 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-5-[5-[4-(4-pentoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20655577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).