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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide

C63H86N11NaO20S — CID 20655467

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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide (PubChem CID 20655467) has the molecular formula C63H86N11NaO20S and a molecular weight of 1372.49 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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide
• PubChem CID: 20655467
• Molecular Formula: C63H86N11NaO20S
• Molecular Weight: 1372.49 g/mol
• Exact Mass: 1371.57
• 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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide
• SMILES: CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCC(N4CCN(c5ccc(C6CCCCC6)cc5)CC4)CC3)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/C63H87N11O20S.Na/c1-33-31-74-53(54(33)81)61(88)65-30-42(76)27-44(66-57(84)37-10-15-39(16-11-37)70-20-18-41(19-21-70)72-24-22-71(23-25-72)40-13-8-36(9-14-40)35-6-4-3-5-7-35)58(85)67-50(34(2)75)62(89)73-32-43(77)28-45(73)59(86)69-52(60(87)68-51(63(74)90)47(79)29-49(64)80)56(83)55(82)38-12-17-46(78)48(26-38)92-95-94-93-91;/h8-17,26,33-35,41-45,47,50-56,75-79,81-83,91H,3-7,18-25,27-32H2,1-2H3,(H2,64,80)(H,65,88)(H,66,84)(H,67,85)(H,68,87)(H,69,86);/q;+1/p-1
• InChIKey: HOPIYZYFUPXDST-UHFFFAOYSA-M
• XLogP: -6.28
• TPSA: 451.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.49
LogP ≤ 5	-6.28
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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)-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide (CID 20655467) 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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide is CC(O)C1NC(=O)C(NC(=O)c2ccc(N3CCC(N4CCN(c5ccc(C6CCCCC6)cc5)CC4)CC3)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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide?

The InChIKey is HOPIYZYFUPXDST-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H87N11O20S.Na/c1-33-31-74-53(54(33)81)61(88)65-30-42(76)27-44(66-57(84)37-10-15-39(16-11-37)70-20-18-41(19-21-70)72-24-22-71(23-25-72)40-13-8-36(9-14-40)35-6-4-3-5-7-35)58(85)67-50(34(2)75)62(89)73-32-43(77)28-45(73)59(86)69-52(60(87)68-51(63(74)90)47(79)29-49(64)80)56(83)55(82)38-12-17-46(78)48(26-38)92-95-94-93-91;/h8-17,26,33-35,41-45,47,50-56,75-79,81-83,91H,3-7,18-25,27-32H2,1-2H3,(H2,64,80)(H,65,88)(H,66,84)(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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide has a molecular weight of 1372.49 g/mol, XLogP of -6.28, 17 rotatable bonds, 14 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)-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-[4-[4-(4-cyclohexylphenyl)piperazin-1-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 20655467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).