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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide

C59H77N10NaO22S2 — CID 20655285

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide (PubChem CID 20655285) has the molecular formula C59H77N10NaO22S2 and a molecular weight of 1365.44 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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide.

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
• PubChem CID: 20655285
• Molecular Formula: C59H77N10NaO22S2
• Molecular Weight: 1365.44 g/mol
• Exact Mass: 1364.46
• 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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
• SMILES: COCCCCCCOc1ccc(-c2nnc(-c3cc(C)c(C(=O)NC4CC(O)CNC(=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)cc3C)s2)cc1.[Na+]
• InChI: InChI=1S/C59H78N10O22S2.Na/c1-27-19-37(57-67-66-56(92-57)31-10-13-35(14-11-31)88-17-9-7-6-8-16-87-5)28(2)18-36(27)51(79)62-38-21-33(71)24-61-55(83)47-48(76)29(3)25-69(47)59(85)45(41(74)23-43(60)75)64-54(82)46(50(78)49(77)32-12-15-40(73)42(20-32)89-93-91-90-86)65-53(81)39-22-34(72)26-68(39)58(84)44(30(4)70)63-52(38)80;/h10-15,18-20,29-30,33-34,38-39,41,44-50,70-74,76-78,86H,6-9,16-17,21-26H2,1-5H3,(H2,60,75)(H,61,83)(H,62,79)(H,63,80)(H,64,82)(H,65,81);/q;+1/p-1
• InChIKey: KVVCFXNUUDXMNG-UHFFFAOYSA-M
• XLogP: -5.74
• TPSA: 486.04 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.44
LogP ≤ 5	-5.74
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide?

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide (CID 20655285) 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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide.

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide?

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide is COCCCCCCOc1ccc(-c2nnc(-c3cc(C)c(C(=O)NC4CC(O)CNC(=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)cc3C)s2)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]-11,20,25-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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide?

The InChIKey is KVVCFXNUUDXMNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C59H78N10O22S2.Na/c1-27-19-37(57-67-66-56(92-57)31-10-13-35(14-11-31)88-17-9-7-6-8-16-87-5)28(2)18-36(27)51(79)62-38-21-33(71)24-61-55(83)47-48(76)29(3)25-69(47)59(85)45(41(74)23-43(60)75)64-54(82)46(50(78)49(77)32-12-15-40(73)42(20-32)89-93-91-90-86)65-53(81)39-22-34(72)26-68(39)58(84)44(30(4)70)63-52(38)80;/h10-15,18-20,29-30,33-34,38-39,41,44-50,70-74,76-78,86H,6-9,16-17,21-26H2,1-5H3,(H2,60,75)(H,61,83)(H,62,79)(H,63,80)(H,64,82)(H,65,81);/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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide?

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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide has a molecular weight of 1365.44 g/mol, XLogP of -5.74, 23 rotatable bonds, 14 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]-11,20,25-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-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide is sourced from PubChem (CID 20655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).