sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate

C51H60N9NaO20S — CID 142164990

About sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate

sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate (PubChem CID 142164990) has the molecular formula C51H60N9NaO20S and a molecular weight of 1174.14 g/mol. Its IUPAC name is sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 142164990
• Molecular Formula: C51H60N9NaO20S
• Molecular Weight: 1174.14 g/mol
• Exact Mass: 1173.36
• IUPAC Name: sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate
• SMILES: COc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)C5CCCN5C(=O)C(CO)NC4=O)cc3)no2)cc1.[Na+]
• InChI: InChI=1S/C51H61N9O20S.Na/c1-24-22-60-43(44(24)67)49(72)53-21-29(62)18-32(54-45(68)28-8-6-26(7-9-28)31-19-38(79-58-31)27-10-12-30(78-2)13-11-27)46(69)55-33(23-61)50(73)59-15-3-4-34(59)47(70)56-41(48(71)57-42(51(60)74)37(65)20-40(52)66)36(64)16-25-5-14-35(63)39(17-25)80-81(75,76)77;/h5-14,17,19,24,29,32-34,36-37,41-44,61-65,67H,3-4,15-16,18,20-23H2,1-2H3,(H2,52,66)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77);/q;+1/p-1
• InChIKey: MPAHXCFLRGSHST-UHFFFAOYSA-M
• XLogP: -6.97
• TPSA: 452.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.14
LogP ≤ 5	-6.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The IUPAC name of sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate (CID 142164990) is sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate.

What is the SMILES notation for sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The canonical SMILES for sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate is COc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc5ccc(O)c(OS(=O)(=O)[O-])c5)NC(=O)C5CCCN5C(=O)C(CO)NC4=O)cc3)no2)cc1.[Na+].

What is the InChIKey of sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

The InChIKey is MPAHXCFLRGSHST-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H61N9O20S.Na/c1-24-22-60-43(44(24)67)49(72)53-21-29(62)18-32(54-45(68)28-8-6-26(7-9-28)31-19-38(79-58-31)27-10-12-30(78-2)13-11-27)46(69)55-33(23-61)50(73)59-15-3-4-34(59)47(70)56-41(48(71)57-42(51(60)74)37(65)20-40(52)66)36(64)16-25-5-14-35(63)39(17-25)80-81(75,76)77;/h5-14,17,19,24,29,32-34,36-37,41-44,61-65,67H,3-4,15-16,18,20-23H2,1-2H3,(H2,52,66)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77);/q;+1/p-1.

What are the key properties of sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate?

sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate has a molecular weight of 1174.14 g/mol, XLogP of -6.97, 14 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-20,25-dihydroxy-15-(hydroxymethyl)-18-[[4-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 142164990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).