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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide

C58H77N10NaO20S — CID 20655377

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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide (PubChem CID 20655377) has the molecular formula C58H77N10NaO20S and a molecular weight of 1289.36 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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 20655377
• Molecular Formula: C58H77N10NaO20S
• Molecular Weight: 1289.36 g/mol
• Exact Mass: 1288.49
• 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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide
• SMILES: CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCN(c4ccc(OC5CCCCC5)cc4)CC3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(O)c(OSOO[O-])c2)NC(=O)C2CC(O)CN2C1=O.[Na+]
• InChI: InChI=1S/C58H78N10O20S.Na/c1-30-28-68-50(51(30)76)56(81)60-27-36(70)24-40(61-52(77)33-9-11-34(12-10-33)65-18-20-66(21-19-65)35-13-15-39(16-14-35)85-38-6-4-3-5-7-38)53(78)62-47(31(2)69)57(82)67-29-37(71)25-41(67)54(79)63-48(55(80)64-49(58(68)83)44(74)26-46(59)75)43(73)22-32-8-17-42(72)45(23-32)86-89-88-87-84;/h8-17,23,30-31,36-38,40-41,43-44,47-51,69-74,76,84H,3-7,18-22,24-29H2,1-2H3,(H2,59,75)(H,60,81)(H,61,77)(H,62,78)(H,63,79)(H,64,80);/q;+1/p-1
• InChIKey: AANPNRSPNWUDSY-UHFFFAOYSA-M
• XLogP: -6.58
• TPSA: 437.28 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.36
LogP ≤ 5	-6.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide (CID 20655377) 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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide is CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCN(c4ccc(OC5CCCCC5)cc4)CC3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc2ccc(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)-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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is AANPNRSPNWUDSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H78N10O20S.Na/c1-30-28-68-50(51(30)76)56(81)60-27-36(70)24-40(61-52(77)33-9-11-34(12-10-33)65-18-20-66(21-19-65)35-13-15-39(16-14-35)85-38-6-4-3-5-7-38)53(78)62-47(31(2)69)57(82)67-29-37(71)25-41(67)54(79)63-48(55(80)64-49(58(68)83)44(74)26-46(59)75)43(73)22-32-8-17-42(72)45(23-32)86-89-88-87-84;/h8-17,23,30-31,36-38,40-41,43-44,47-51,69-74,76,84H,3-7,18-22,24-29H2,1-2H3,(H2,59,75)(H,60,81)(H,61,77)(H,62,78)(H,63,79)(H,64,80);/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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 1289.36 g/mol, XLogP of -6.58, 17 rotatable bonds, 13 hydrogen bond donors, and 23 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-cyclohexyloxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 20655377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).