sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate

C57H71N8NaO23S — CID 160992736

About sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate

sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate (PubChem CID 160992736) has the molecular formula C57H71N8NaO23S and a molecular weight of 1291.28 g/mol. Its IUPAC name is sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 160992736
• Molecular Formula: C57H71N8NaO23S
• Molecular Weight: 1291.28 g/mol
• Exact Mass: 1290.43
• IUPAC Name: sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate
• SMILES: CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N4C(O)[C@H](O)C[C@H]4C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@H](C(=O)C[C@H](C(=O)N4C[C@H](C)[C@H](O)[C@H]4C(N)=O)[C@H](O)CC(N)=O)[C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)[C@@H](C)O)cc3)no2)cc1.[Na+]
• InChI: InChI=1S/C57H72N8O23S.Na/c1-4-5-6-17-86-33-14-11-29(12-15-33)42-21-35(62-87-42)28-7-9-30(10-8-28)54(79)65-37(22-41(71)56(65)81)53(78)60-45(27(3)66)57(82)63-25-32(67)19-36(63)52(77)61-46(50(75)49(74)31-13-16-38(68)43(18-31)88-89(83,84)85)40(70)20-34(39(69)23-44(58)72)55(80)64-24-26(2)48(73)47(64)51(59)76;/h7-16,18,21,26-27,32,34,36-37,39,41,45-50,56,66-69,71,73-75,81H,4-6,17,19-20,22-25H2,1-3H3,(H2,58,72)(H2,59,76)(H,60,78)(H,61,77)(H,83,84,85);/q;+1/p-1/t26-,27+,32+,34-,36-,37-,39+,41+,45-,46+,47-,48-,49-,50-,56?;/m0./s1
• InChIKey: TUVUTDHGUSPOIH-SURXWZJHSA-M
• XLogP: -6.07
• TPSA: 506.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.28
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate?

The IUPAC name of sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate (CID 160992736) is sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate.

What is the SMILES notation for sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate?

The canonical SMILES for sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N4C(O)[C@H](O)C[C@H]4C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@H](C(=O)C[C@H](C(=O)N4C[C@H](C)[C@H](O)[C@H]4C(N)=O)[C@H](O)CC(N)=O)[C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)[C@@H](C)O)cc3)no2)cc1.[Na+].

What is the InChIKey of sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate?

The InChIKey is TUVUTDHGUSPOIH-SURXWZJHSA-M. The full InChI is InChI=1S/C57H72N8O23S.Na/c1-4-5-6-17-86-33-14-11-29(12-15-33)42-21-35(62-87-42)28-7-9-30(10-8-28)54(79)65-37(22-41(71)56(65)81)53(78)60-45(27(3)66)57(82)63-25-32(67)19-36(63)52(77)61-46(50(75)49(74)31-13-16-38(68)43(18-31)88-89(83,84)85)40(70)20-34(39(69)23-44(58)72)55(80)64-24-26(2)48(73)47(64)51(59)76;/h7-16,18,21,26-27,32,34,36-37,39,41,45-50,56,66-69,71,73-75,81H,4-6,17,19-20,22-25H2,1-3H3,(H2,58,72)(H2,59,76)(H,60,78)(H,61,77)(H,83,84,85);/q;+1/p-1/t26-,27+,32+,34-,36-,37-,39+,41+,45-,46+,47-,48-,49-,50-,56?;/m0./s1.

What are the key properties of sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate?

sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate has a molecular weight of 1291.28 g/mol, XLogP of -6.07, 27 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-[(1S,2S,3S,6S,7R)-9-amino-6-[(2S,3S,4S)-2-carbamoyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-3-[[(2S,4R)-1-[(2S,3R)-2-[[(2S,4R)-4,5-dihydroxy-1-[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-1,2,7-trihydroxy-4,9-dioxononyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 160992736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).