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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

C62H79N12NaO21S2 — CID 20655409

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 20655409) has the molecular formula C62H79N12NaO21S2 and a molecular weight of 1415.50 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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• PubChem CID: 20655409
• Molecular Formula: C62H79N12NaO21S2
• Molecular Weight: 1415.50 g/mol
• Exact Mass: 1414.48
• 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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide
• SMILES: CC(O)C1NC(=O)C(NC(=O)c2ccc(-c3cn4nc(-c5ccc(OCCCCCN6CCCCC6)cc5)sc4n3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[Na+]
• InChI: InChI=1S/C62H80N12O21S2.Na/c1-31-28-73-50(51(31)81)58(88)64-27-37(76)24-40(65-54(84)34-11-9-33(10-12-34)41-30-74-62(66-41)96-59(70-74)35-13-16-39(17-14-35)92-22-8-4-7-21-71-19-5-3-6-20-71)55(85)67-47(32(2)75)60(89)72-29-38(77)25-42(72)56(86)69-49(57(87)68-48(61(73)90)44(79)26-46(63)80)53(83)52(82)36-15-18-43(78)45(23-36)93-97-95-94-91;/h9-18,23,30-32,37-38,40,42,44,47-53,75-79,81-83,91H,3-8,19-22,24-29H2,1-2H3,(H2,63,80)(H,64,88)(H,65,84)(H,67,85)(H,68,87)(H,69,86);/q;+1/p-1
• InChIKey: XPBZIPHNDKQDDQ-UHFFFAOYSA-M
• XLogP: -5.65
• TPSA: 484.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.50
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide (CID 20655409) 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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide.

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is CC(O)C1NC(=O)C(NC(=O)c2ccc(-c3cn4nc(-c5ccc(OCCCCCN6CCCCC6)cc5)sc4n3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

The InChIKey is XPBZIPHNDKQDDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C62H80N12O21S2.Na/c1-31-28-73-50(51(31)81)58(88)64-27-37(76)24-40(65-54(84)34-11-9-33(10-12-34)41-30-74-62(66-41)96-59(70-74)35-13-16-39(17-14-35)92-22-8-4-7-21-71-19-5-3-6-20-71)55(85)67-47(32(2)75)60(89)72-29-38(77)25-42(72)56(86)69-49(57(87)68-48(61(73)90)44(79)26-46(63)80)53(83)52(82)36-15-18-43(78)45(23-36)93-97-95-94-91;/h9-18,23,30-32,37-38,40,42,44,47-53,75-79,81-83,91H,3-8,19-22,24-29H2,1-2H3,(H2,63,80)(H,64,88)(H,65,84)(H,67,85)(H,68,87)(H,69,86);/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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide?

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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 1415.50 g/mol, XLogP of -5.65, 22 rotatable bonds, 14 hydrogen bond donors, and 27 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]-4-[2-[4-(5-piperidin-1-ylpentoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 20655409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).