sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide

C60H83N10NaO23S — CID 20655479

About sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide (PubChem CID 20655479) has the molecular formula C60H83N10NaO23S and a molecular weight of 1367.43 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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide
• PubChem CID: 20655479
• Molecular Formula: C60H83N10NaO23S
• Molecular Weight: 1367.43 g/mol
• Exact Mass: 1366.53
• IUPAC Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide
• SMILES: COCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OSOO[O-])c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)CC2)cc1.[Na+]
• InChI: InChI=1S/C60H84N10O23S.Na/c1-31-29-70-49(50(31)77)58(85)66-56(83)43(75)27-39(62-53(80)33-9-12-35(13-10-33)67-19-21-68(22-20-67)36-14-16-38(17-15-36)90-24-8-6-4-5-7-23-89-3)54(81)63-46(32(2)71)59(86)69-30-37(72)26-40(69)55(82)65-48(57(84)64-47(60(70)87)42(74)28-45(61)76)52(79)51(78)34-11-18-41(73)44(25-34)91-94-93-92-88;/h9-18,25,31-32,37,39-40,42-43,46-52,56,71-75,77-79,83,88H,4-8,19-24,26-30H2,1-3H3,(H2,61,76)(H,62,80)(H,63,81)(H,64,84)(H,65,82)(H,66,85);/q;+1/p-1
• InChIKey: XUTOLZIRVIOMFP-UHFFFAOYSA-M
• XLogP: -7.50
• TPSA: 486.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.43
LogP ≤ 5	-7.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide (CID 20655479) is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide is COCCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OSOO[O-])c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide?

The InChIKey is XUTOLZIRVIOMFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C60H84N10O23S.Na/c1-31-29-70-49(50(31)77)58(85)66-56(83)43(75)27-39(62-53(80)33-9-12-35(13-10-33)67-19-21-68(22-20-67)36-14-16-38(17-15-36)90-24-8-6-4-5-7-23-89-3)54(81)63-46(32(2)71)59(86)69-30-37(72)26-40(69)55(82)65-48(57(84)64-47(60(70)87)42(74)28-45(61)76)52(79)51(78)34-11-18-41(73)44(25-34)91-94-93-92-88;/h9-18,25,31-32,37,39-40,42-43,46-52,56,71-75,77-79,83,88H,4-8,19-24,26-30H2,1-3H3,(H2,61,76)(H,62,80)(H,63,81)(H,64,84)(H,65,82)(H,66,85);/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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide?

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide has a molecular weight of 1367.43 g/mol, XLogP of -7.50, 24 rotatable bonds, 15 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]-11,20,21,25-tetrahydroxy-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-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 20655479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).