sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide

C64H83N10NaO21S — CID 20655375

About sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide (PubChem CID 20655375) has the molecular formula C64H83N10NaO21S and a molecular weight of 1383.47 g/mol. Its IUPAC name is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide
• PubChem CID: 20655375
• Molecular Formula: C64H83N10NaO21S
• Molecular Weight: 1383.47 g/mol
• Exact Mass: 1382.54
• IUPAC Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide
• SMILES: COCCCCCOc1ccc(-c2ccc(N3CCN(c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)CC3)cc2)cc1.[Na+]
• InChI: InChI=1S/C64H84N10O21S.Na/c1-35-33-74-56(57(35)82)62(87)66-32-43(76)29-46(67-58(83)40-10-16-42(17-11-40)72-23-21-71(22-24-72)41-14-8-38(9-15-41)39-12-18-45(19-13-39)92-26-6-4-5-25-91-3)59(84)68-53(36(2)75)63(88)73-34-44(77)30-47(73)60(85)69-54(61(86)70-55(64(74)89)50(80)31-52(65)81)49(79)27-37-7-20-48(78)51(28-37)93-96-95-94-90;/h7-20,28,35-36,43-44,46-47,49-50,53-57,75-80,82,90H,4-6,21-27,29-34H2,1-3H3,(H2,65,81)(H,66,87)(H,67,83)(H,68,84)(H,69,85)(H,70,86);/q;+1/p-1
• InChIKey: PFEDLSUFHNCSDY-UHFFFAOYSA-M
• XLogP: -5.43
• TPSA: 446.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.47
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	13
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-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide?

The IUPAC name of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide (CID 20655375) is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide.

What is the SMILES notation for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide?

The canonical SMILES for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide is COCCCCCOc1ccc(-c2ccc(N3CCN(c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)CC3)cc2)cc1.[Na+].

What is the InChIKey of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide?

The InChIKey is PFEDLSUFHNCSDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H84N10O21S.Na/c1-35-33-74-56(57(35)82)62(87)66-32-43(76)29-46(67-58(83)40-10-16-42(17-11-40)72-23-21-71(22-24-72)41-14-8-38(9-15-41)39-12-18-45(19-13-39)92-26-6-4-5-25-91-3)59(84)68-53(36(2)75)63(88)73-34-44(77)30-47(73)60(85)69-54(61(86)70-55(64(74)89)50(80)31-52(65)81)49(79)27-37-7-20-48(78)51(28-37)93-96-95-94-90;/h7-20,28,35-36,43-44,46-47,49-50,53-57,75-80,82,90H,4-6,21-27,29-34H2,1-3H3,(H2,65,81)(H,66,87)(H,67,83)(H,68,84)(H,69,85)(H,70,86);/q;+1/p-1.

What are the key properties of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide?

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide has a molecular weight of 1383.47 g/mol, XLogP of -5.43, 23 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[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-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 20655375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).